data_CPQ
# 
_chem_comp.id                                    CPQ 
_chem_comp.name                                  N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H75 N3 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DEOXY-BIGCHAP 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        862.056 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IMX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CPQ C1   C1   C 0 1 N N N 18.400 21.185 25.754 -1.780 2.236  9.975   C1   CPQ 1   
CPQ C2   C2   C 0 1 N N S 18.122 20.048 26.833 -0.903 1.067  9.520   C2   CPQ 2   
CPQ C3   C3   C 0 1 N N N 18.937 21.681 28.880 -1.619 1.507  7.163   C3   CPQ 3   
CPQ C4   C4   C 0 1 N N S 19.781 21.816 30.049 -2.123 0.898  5.844   C4   CPQ 4   
CPQ C5   C5   C 0 1 N N R 19.518 20.682 31.157 -1.205 -0.240 5.450   C5   CPQ 5   
CPQ C6   C6   C 0 1 N N S 19.699 19.217 30.471 -1.254 -1.322 6.564   C6   CPQ 6   
CPQ C7   C7   C 0 1 N N N 19.525 18.176 31.593 -0.490 -2.478 5.909   C7   CPQ 7   
CPQ C8   C8   C 0 1 N N N 20.040 18.881 32.823 -1.023 -2.464 4.450   C8   CPQ 8   
CPQ C9   C9   C 0 1 N N R 20.473 20.420 32.327 -1.534 -1.026 4.185   C9   CPQ 9   
CPQ C10  C10  C 0 1 N N N 17.867 20.975 31.668 0.239  0.258  5.390   C10  CPQ 10  
CPQ C11  C11  C 0 1 N N N 16.490 20.251 27.418 0.503  1.577  9.205   C11  CPQ 11  
CPQ C12  C12  C 0 1 N N N 19.778 21.074 25.200 -3.189 1.726  10.286  C12  CPQ 12  
CPQ C13  C13  C 0 1 N N R 20.028 19.667 24.540 -3.118 0.678  11.399  C13  CPQ 13  
CPQ C14  C14  C 0 1 N N N 19.790 18.526 25.580 -2.240 -0.489 10.944  C14  CPQ 14  
CPQ C15  C15  C 0 1 N N R 18.378 18.589 26.159 -0.832 0.020  10.634  C15  CPQ 15  
CPQ C16  C16  C 0 1 N N N 18.113 17.451 27.215 0.044  -1.148 10.180  C16  CPQ 16  
CPQ C17  C17  C 0 1 N N N 18.969 17.607 28.469 -0.553 -1.779 8.921   C17  CPQ 17  
CPQ C18  C18  C 0 1 N N R 18.803 19.061 29.193 -0.620 -0.731 7.809   C18  CPQ 18  
CPQ C19  C19  C 0 1 N N S 19.111 20.211 28.177 -1.498 0.448  8.253   C19  CPQ 19  
CPQ C20  C20  C 0 1 N N R 20.366 21.329 33.521 -0.810 -0.420 2.981   C20  CPQ 20  
CPQ C21  C21  C 0 1 N N N 20.712 22.953 33.141 -1.279 1.021  2.777   C21  CPQ 21  
CPQ C22  C22  C 0 1 N N N 21.468 20.812 34.639 -1.126 -1.241 1.730   C22  CPQ 22  
CPQ C23  C23  C 0 1 N N N 21.578 21.517 35.992 -0.402 -0.635 0.526   C23  CPQ 23  
CPQ O2   O2   O 0 1 N N N 21.384 19.554 24.009 -4.434 0.201  11.688  O2   CPQ 24  
CPQ O4   O4   O 0 1 N N N 21.198 21.685 29.535 -3.430 0.351  6.029   O4   CPQ 25  
CPQ C57  C57  C 0 1 N N N 22.259 22.908 36.239 -0.714 -1.444 -0.706  C57  CPQ 26  
CPQ N59  N59  N 0 1 N N N 22.409 23.597 37.394 -0.259 -1.041 -1.909  N59  CPQ 27  
CPQ C74  C74  C 0 1 N N N 23.141 24.973 37.251 0.516  0.196  -2.022  C74  CPQ 28  
CPQ C75  C75  C 0 1 N N N 22.955 26.121 38.447 2.004  -0.116 -1.850  C75  CPQ 29  
CPQ C76  C76  C 0 1 N N N 23.766 27.417 38.011 2.814  1.176  -1.967  C76  CPQ 30  
CPQ N77  N77  N 0 1 N N N 24.229 27.978 39.314 4.238  0.876  -1.802  N77  CPQ 31  
CPQ C78  C78  C 0 1 N N N 24.071 29.322 39.739 5.147  1.869  -1.868  C78  CPQ 32  
CPQ C80  C80  C 0 1 N N R 24.665 29.654 41.114 6.613  1.561  -1.698  C80  CPQ 33  
CPQ O86  O86  O 0 1 N N N 25.276 28.443 41.697 7.369  2.768  -1.808  O86  CPQ 34  
CPQ C81  C81  C 0 1 N N S 23.460 30.334 42.015 7.057  0.580  -2.784  C81  CPQ 35  
CPQ O87  O87  O 0 1 N N N 22.219 29.500 42.175 6.839  1.163  -4.071  O87  CPQ 36  
CPQ C82  C82  C 0 1 N N R 24.022 30.734 43.486 8.545  0.267  -2.612  C82  CPQ 37  
CPQ O88  O88  O 0 1 N N N 24.494 29.482 44.133 9.301  1.475  -2.722  O88  CPQ 38  
CPQ C83  C83  C 0 1 N N R 22.892 31.410 44.389 8.989  -0.713 -3.698  C83  CPQ 39  
CPQ O89  O89  O 0 1 N N N 22.440 32.656 43.717 8.233  -1.920 -3.588  O89  CPQ 40  
CPQ C84  C84  C 0 1 N N N 23.414 31.818 45.851 10.477 -1.026 -3.526  C84  CPQ 41  
CPQ O85  O85  O 0 1 N N N 22.381 32.447 46.700 10.892 -1.942 -4.541  O85  CPQ 42  
CPQ O79  O79  O 0 1 N N N 23.506 30.211 39.065 4.786  3.010  -2.064  O79  CPQ 43  
CPQ C68  C68  C 0 1 N N N 22.005 23.276 38.743 -0.539 -1.841 -3.104  C68  CPQ 44  
CPQ C69  C69  C 0 1 N N N 20.452 23.448 39.014 -1.787 -1.295 -3.802  C69  CPQ 45  
CPQ C70  C70  C 0 1 N N N 20.043 23.145 40.433 -2.009 -2.051 -5.113  C70  CPQ 46  
CPQ N71  N71  N 0 1 N N N 21.223 22.774 41.226 -3.204 -1.529 -5.782  N71  CPQ 47  
CPQ C72  C72  C 0 1 N N N 21.224 22.453 42.497 -3.597 -2.047 -6.962  C72  CPQ 48  
CPQ C90  C90  C 0 1 N N R 22.609 22.529 43.195 -4.825 -1.510 -7.649  C90  CPQ 49  
CPQ O96  O96  O 0 1 N N N 22.620 21.831 44.454 -5.033 -2.216 -8.874  O96  CPQ 50  
CPQ C91  C91  C 0 1 N N S 23.040 24.098 43.264 -4.634 -0.021 -7.945  C91  CPQ 51  
CPQ O97  O97  O 0 1 N N N 21.845 24.989 43.263 -3.498 0.153  -8.794  O97  CPQ 52  
CPQ C92  C92  C 0 1 N N R 23.931 24.497 44.593 -5.881 0.524  -8.643  C92  CPQ 53  
CPQ O98  O98  O 0 1 N N N 23.701 25.938 44.801 -6.089 -0.181 -9.868  O98  CPQ 54  
CPQ C93  C93  C 0 1 N N R 25.477 24.179 44.284 -5.690 2.013  -8.939  C93  CPQ 55  
CPQ O99  O99  O 0 1 N N N 25.557 22.723 44.119 -5.482 2.719  -7.714  O99  CPQ 56  
CPQ C94  C94  C 0 1 N N N 26.546 24.480 45.425 -6.937 2.559  -9.637  C94  CPQ 57  
CPQ O95  O95  O 0 1 N N N 27.883 24.110 44.906 -6.758 3.949  -9.913  O95  CPQ 58  
CPQ O73  O73  O 0 1 N N N 20.184 22.088 43.105 -2.961 -2.947 -7.471  O73  CPQ 59  
CPQ O58  O58  O 0 1 N N N 22.694 23.391 35.265 -1.374 -2.457 -0.616  O58  CPQ 60  
CPQ H11  1H1  H 0 1 N N N 17.631 21.181 24.946 -1.830 2.983  9.183   H11  CPQ 61  
CPQ H12  2H1  H 0 1 N N N 18.205 22.201 26.169 -1.350 2.684  10.871  H12  CPQ 62  
CPQ H31  1H3  H 0 1 N N N 17.869 21.893 29.121 -2.318 2.278  7.490   H31  CPQ 63  
CPQ H32  2H3  H 0 1 N N N 19.116 22.505 28.150 -0.642 1.961  6.996   H32  CPQ 64  
CPQ H4   H4   H 0 1 N N N 19.572 22.789 30.551 -2.148 1.663  5.067   H4   CPQ 65  
CPQ H6   H6   H 0 1 N N N 20.716 19.057 30.042 -2.285 -1.614 6.766   H6   CPQ 66  
CPQ H71  1H7  H 0 1 N N N 18.488 17.776 31.692 -0.727 -3.423 6.398   H71  CPQ 67  
CPQ H72  2H7  H 0 1 N N N 20.012 17.194 31.388 0.583  -2.291 5.929   H72  CPQ 68  
CPQ H81  1H8  H 0 1 N N N 19.319 18.874 33.673 -1.841 -3.177 4.344   H81  CPQ 69  
CPQ H82  2H8  H 0 1 N N N 20.862 18.332 33.338 -0.219 -2.710 3.756   H82  CPQ 70  
CPQ H9   H9   H 0 1 N N N 21.517 20.578 31.969 -2.610 -1.033 4.014   H9   CPQ 71  
CPQ H101 1H10 H 0 0 N N N 17.684 20.188 32.436 0.497  0.739  6.333   H101 CPQ 72  
CPQ H102 2H10 H 0 0 N N N 17.671 22.015 32.018 0.907  -0.585 5.219   H102 CPQ 73  
CPQ H103 3H10 H 0 0 N N N 17.123 20.988 30.837 0.343  0.974  4.575   H103 CPQ 74  
CPQ H111 1H11 H 0 0 N N N 16.295 19.454 28.173 0.935  2.028  10.099  H111 CPQ 75  
CPQ H112 2H11 H 0 0 N N N 16.296 21.276 27.811 1.128  0.744  8.881   H112 CPQ 76  
CPQ H113 3H11 H 0 0 N N N 15.735 20.261 26.597 0.451  2.323  8.412   H113 CPQ 77  
CPQ H121 1H12 H 0 0 N N N 19.997 21.902 24.486 -3.618 1.276  9.391   H121 CPQ 78  
CPQ H122 2H12 H 0 0 N N N 20.547 21.302 25.974 -3.813 2.558  10.610  H122 CPQ 79  
CPQ H13  H13  H 0 1 N N N 19.306 19.566 23.696 -2.690 1.127  12.294  H13  CPQ 80  
CPQ H141 1H14 H 0 0 N N N 20.009 17.523 25.144 -2.669 -0.939 10.049  H141 CPQ 81  
CPQ H142 2H14 H 0 0 N N N 20.562 18.537 26.383 -2.190 -1.236 11.737  H142 CPQ 82  
CPQ H151 1H15 H 0 0 N N N 17.663 18.430 25.317 -0.403 0.471  11.529  H151 CPQ 83  
CPQ H161 1H16 H 0 0 N N N 17.030 17.387 27.473 0.093  -1.894 10.973  H161 CPQ 84  
CPQ H162 2H16 H 0 0 N N N 18.247 16.442 26.760 1.049  -0.785 9.962   H162 CPQ 85  
CPQ H171 1H17 H 0 0 N N N 18.766 16.781 29.190 -1.558 -2.142 9.139   H171 CPQ 86  
CPQ H172 2H17 H 0 0 N N N 20.040 17.398 28.244 0.071  -2.611 8.600   H172 CPQ 87  
CPQ H18  H18  H 0 1 N N N 17.742 19.129 29.531 0.384  -0.376 7.577   H18  CPQ 88  
CPQ H19  H19  H 0 1 N N N 20.173 20.133 27.847 -2.491 0.063  8.482   H19  CPQ 89  
CPQ H20  H20  H 0 1 N N N 19.318 21.288 33.899 0.264  -0.430 3.161   H20  CPQ 90  
CPQ H211 1H21 H 0 0 N N N 20.632 23.626 34.025 -2.354 1.032  2.598   H211 CPQ 91  
CPQ H212 2H21 H 0 0 N N N 21.711 23.046 32.654 -1.054 1.606  3.669   H212 CPQ 92  
CPQ H213 3H21 H 0 0 N N N 20.070 23.314 32.303 -0.763 1.453  1.919   H213 CPQ 93  
CPQ H221 1H22 H 0 0 N N N 21.300 19.724 34.821 -0.792 -2.268 1.875   H221 CPQ 94  
CPQ H222 2H22 H 0 0 N N N 22.476 20.806 34.162 -2.201 -1.231 1.550   H222 CPQ 95  
CPQ H231 1H23 H 0 0 N N N 20.541 21.593 36.396 -0.737 0.392  0.380   H231 CPQ 96  
CPQ H232 2H23 H 0 0 N N N 22.065 20.795 36.688 0.672  -0.645 0.705   H232 CPQ 97  
CPQ HO2  HO2  H 0 1 N N N 21.534 18.704 23.610 -4.953 0.966  11.970  HO2  CPQ 98  
CPQ HO4  HO4  H 0 1 N N N 21.751 21.773 30.301 -4.002 1.080  6.307   HO4  CPQ 99  
CPQ H741 1H74 H 0 0 N N N 24.229 24.785 37.101 0.350  0.641  -3.003  H741 CPQ 100 
CPQ H742 2H74 H 0 0 N N N 22.860 25.427 36.272 0.199  0.895  -1.248  H742 CPQ 101 
CPQ H751 1H75 H 0 0 N N N 21.885 26.337 38.675 2.170  -0.561 -0.868  H751 CPQ 102 
CPQ H752 2H75 H 0 0 N N N 23.249 25.746 39.455 2.320  -0.815 -2.624  H752 CPQ 103 
CPQ H761 1H76 H 0 0 N N N 24.578 27.230 37.270 2.647  1.621  -2.949  H761 CPQ 104 
CPQ H762 2H76 H 0 0 N N N 23.194 28.131 37.373 2.497  1.875  -1.193  H762 CPQ 105 
CPQ H771 1H77 H 0 0 N N N 24.705 27.377 39.987 4.527  -0.035 -1.645  H771 CPQ 106 
CPQ H801 1H80 H 0 0 N N N 25.497 30.393 41.061 6.779  1.116  -0.717  H801 CPQ 107 
CPQ H861 1H86 H 0 0 N N N 25.643 28.648 42.548 7.194  3.129  -2.688  H861 CPQ 108 
CPQ H811 1H81 H 0 0 N N N 23.147 31.232 41.433 6.480  -0.340 -2.700  H811 CPQ 109 
CPQ H871 1H87 H 0 0 N N N 21.525 29.891 42.693 7.366  1.973  -4.103  H871 CPQ 110 
CPQ H821 1H82 H 0 0 N N N 24.845 31.478 43.379 8.711  -0.177 -1.631  H821 CPQ 111 
CPQ H881 1H88 H 0 0 N N N 24.822 29.715 44.993 9.126  1.835  -3.602  H881 CPQ 112 
CPQ H831 1H83 H 0 0 N N N 22.075 30.660 44.508 8.823  -0.268 -4.680  H831 CPQ 113 
CPQ H891 1H89 H 0 0 N N N 21.767 33.058 44.254 8.408  -2.281 -2.708  H891 CPQ 114 
CPQ H841 1H84 H 0 0 N N N 23.863 30.937 46.367 11.054 -0.105 -3.610  H841 CPQ 115 
CPQ H842 2H84 H 0 0 N N N 24.313 32.472 45.778 10.643 -1.470 -2.545  H842 CPQ 116 
CPQ H851 1H85 H 0 0 N N N 22.689 32.688 47.565 11.833 -2.112 -4.396  H851 CPQ 117 
CPQ H681 1H68 H 0 0 N N N 22.337 22.247 39.015 -0.709 -2.878 -2.815  H681 CPQ 118 
CPQ H682 2H68 H 0 0 N N N 22.597 23.867 39.479 0.310  -1.788 -3.785  H682 CPQ 119 
CPQ H691 1H69 H 0 0 N N N 20.112 24.467 38.717 -2.653 -1.429 -3.154  H691 CPQ 120 
CPQ H692 2H69 H 0 0 N N N 19.858 22.836 38.295 -1.650 -0.235 -4.013  H692 CPQ 121 
CPQ H701 1H70 H 0 0 N N N 19.477 23.987 40.894 -1.143 -1.918 -5.761  H701 CPQ 122 
CPQ H702 2H70 H 0 0 N N N 19.245 22.367 40.481 -2.146 -3.112 -4.903  H702 CPQ 123 
CPQ H711 1H71 H 0 0 N N N 22.167 22.733 40.843 -3.711 -0.810 -5.375  H711 CPQ 124 
CPQ H901 1H90 H 0 0 N N N 23.387 21.989 42.607 -5.692 -1.643 -7.002  H901 CPQ 125 
CPQ H961 1H96 H 0 0 N N N 23.467 21.877 44.881 -4.246 -2.072 -9.417  H961 CPQ 126 
CPQ H911 1H91 H 0 0 N N N 23.667 24.245 42.354 -4.475 0.517  -7.011  H911 CPQ 127 
CPQ H971 1H97 H 0 0 N N N 22.096 25.904 43.303 -3.679 -0.337 -9.608  H971 CPQ 128 
CPQ H921 1H92 H 0 0 N N N 23.648 23.923 45.506 -6.748 0.391  -7.995  H921 CPQ 129 
CPQ H981 1H98 H 0 0 N N N 24.214 26.167 45.566 -5.302 -0.038 -10.411 H981 CPQ 130 
CPQ H931 1H93 H 0 0 N N N 25.732 24.835 43.420 -4.823 2.146  -9.587  H931 CPQ 131 
CPQ H991 1H99 H 0 0 N N N 26.470 22.535 43.936 -6.269 2.575  -7.172  H991 CPQ 132 
CPQ H941 1H94 H 0 0 N N N 26.501 25.531 45.792 -7.096 2.020  -10.571 H941 CPQ 133 
CPQ H942 2H94 H 0 0 N N N 26.302 23.975 46.389 -7.804 2.425  -8.989  H942 CPQ 134 
CPQ H951 1H95 H 0 0 N N N 28.520 24.289 45.586 -7.565 4.253  -10.352 H951 CPQ 135 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CPQ C1  C2   SING N N 1   
CPQ C1  C12  SING N N 2   
CPQ C1  H11  SING N N 3   
CPQ C1  H12  SING N N 4   
CPQ C2  C11  SING N N 5   
CPQ C2  C15  SING N N 6   
CPQ C2  C19  SING N N 7   
CPQ C3  C4   SING N N 8   
CPQ C3  C19  SING N N 9   
CPQ C3  H31  SING N N 10  
CPQ C3  H32  SING N N 11  
CPQ C4  C5   SING N N 12  
CPQ C4  O4   SING N N 13  
CPQ C4  H4   SING N N 14  
CPQ C5  C6   SING N N 15  
CPQ C5  C9   SING N N 16  
CPQ C5  C10  SING N N 17  
CPQ C6  C7   SING N N 18  
CPQ C6  C18  SING N N 19  
CPQ C6  H6   SING N N 20  
CPQ C7  C8   SING N N 21  
CPQ C7  H71  SING N N 22  
CPQ C7  H72  SING N N 23  
CPQ C8  C9   SING N N 24  
CPQ C8  H81  SING N N 25  
CPQ C8  H82  SING N N 26  
CPQ C9  C20  SING N N 27  
CPQ C9  H9   SING N N 28  
CPQ C10 H101 SING N N 29  
CPQ C10 H102 SING N N 30  
CPQ C10 H103 SING N N 31  
CPQ C11 H111 SING N N 32  
CPQ C11 H112 SING N N 33  
CPQ C11 H113 SING N N 34  
CPQ C12 C13  SING N N 35  
CPQ C12 H121 SING N N 36  
CPQ C12 H122 SING N N 37  
CPQ C13 C14  SING N N 38  
CPQ C13 O2   SING N N 39  
CPQ C13 H13  SING N N 40  
CPQ C14 C15  SING N N 41  
CPQ C14 H141 SING N N 42  
CPQ C14 H142 SING N N 43  
CPQ C15 C16  SING N N 44  
CPQ C15 H151 SING N N 45  
CPQ C16 C17  SING N N 46  
CPQ C16 H161 SING N N 47  
CPQ C16 H162 SING N N 48  
CPQ C17 C18  SING N N 49  
CPQ C17 H171 SING N N 50  
CPQ C17 H172 SING N N 51  
CPQ C18 C19  SING N N 52  
CPQ C18 H18  SING N N 53  
CPQ C19 H19  SING N N 54  
CPQ C20 C21  SING N N 55  
CPQ C20 C22  SING N N 56  
CPQ C20 H20  SING N N 57  
CPQ C21 H211 SING N N 58  
CPQ C21 H212 SING N N 59  
CPQ C21 H213 SING N N 60  
CPQ C22 C23  SING N N 61  
CPQ C22 H221 SING N N 62  
CPQ C22 H222 SING N N 63  
CPQ C23 C57  SING N N 64  
CPQ C23 H231 SING N N 65  
CPQ C23 H232 SING N N 66  
CPQ O2  HO2  SING N N 67  
CPQ O4  HO4  SING N N 68  
CPQ C57 N59  SING N N 69  
CPQ C57 O58  DOUB N N 70  
CPQ N59 C74  SING N N 71  
CPQ N59 C68  SING N N 72  
CPQ C74 C75  SING N N 73  
CPQ C74 H741 SING N N 74  
CPQ C74 H742 SING N N 75  
CPQ C75 C76  SING N N 76  
CPQ C75 H751 SING N N 77  
CPQ C75 H752 SING N N 78  
CPQ C76 N77  SING N N 79  
CPQ C76 H761 SING N N 80  
CPQ C76 H762 SING N N 81  
CPQ N77 C78  SING N N 82  
CPQ N77 H771 SING N N 83  
CPQ C78 C80  SING N N 84  
CPQ C78 O79  DOUB N N 85  
CPQ C80 O86  SING N N 86  
CPQ C80 C81  SING N N 87  
CPQ C80 H801 SING N N 88  
CPQ O86 H861 SING N N 89  
CPQ C81 O87  SING N N 90  
CPQ C81 C82  SING N N 91  
CPQ C81 H811 SING N N 92  
CPQ O87 H871 SING N N 93  
CPQ C82 O88  SING N N 94  
CPQ C82 C83  SING N N 95  
CPQ C82 H821 SING N N 96  
CPQ O88 H881 SING N N 97  
CPQ C83 O89  SING N N 98  
CPQ C83 C84  SING N N 99  
CPQ C83 H831 SING N N 100 
CPQ O89 H891 SING N N 101 
CPQ C84 O85  SING N N 102 
CPQ C84 H841 SING N N 103 
CPQ C84 H842 SING N N 104 
CPQ O85 H851 SING N N 105 
CPQ C68 C69  SING N N 106 
CPQ C68 H681 SING N N 107 
CPQ C68 H682 SING N N 108 
CPQ C69 C70  SING N N 109 
CPQ C69 H691 SING N N 110 
CPQ C69 H692 SING N N 111 
CPQ C70 N71  SING N N 112 
CPQ C70 H701 SING N N 113 
CPQ C70 H702 SING N N 114 
CPQ N71 C72  SING N N 115 
CPQ N71 H711 SING N N 116 
CPQ C72 C90  SING N N 117 
CPQ C72 O73  DOUB N N 118 
CPQ C90 O96  SING N N 119 
CPQ C90 C91  SING N N 120 
CPQ C90 H901 SING N N 121 
CPQ O96 H961 SING N N 122 
CPQ C91 O97  SING N N 123 
CPQ C91 C92  SING N N 124 
CPQ C91 H911 SING N N 125 
CPQ O97 H971 SING N N 126 
CPQ C92 O98  SING N N 127 
CPQ C92 C93  SING N N 128 
CPQ C92 H921 SING N N 129 
CPQ O98 H981 SING N N 130 
CPQ C93 O99  SING N N 131 
CPQ C93 C94  SING N N 132 
CPQ C93 H931 SING N N 133 
CPQ O99 H991 SING N N 134 
CPQ C94 O95  SING N N 135 
CPQ C94 H941 SING N N 136 
CPQ C94 H942 SING N N 137 
CPQ O95 H951 SING N N 138 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CPQ SMILES           ACDLabs              10.04 O=C(NCCCN(C(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO 
CPQ InChI            InChI                1.02b 
;InChI=1/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1/f/h43-44H
;
CPQ InChIKey         InChI                1.02b OJSUWTDDXLCUFR-FEOBDXFRDG 
CPQ SMILES_CANONICAL CACTVS               3.341 C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 
CPQ SMILES           CACTVS               3.341 C[CH](CCC(=O)N(CCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO)CCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C 
CPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 
CPQ SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CPQ "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)dipropane-3,1-diyl]bis(2,3,4,5,6-pentahydroxyhexanamide) (non-preferred name)
;
CPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide
;
# 
