data_CPS
# 
_chem_comp.id                                    CPS 
_chem_comp.name                                  3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H58 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CHAPS 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        614.877 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1F6A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
CPS C1   C1   C 0  1 N N N 30.571 120.398 183.552 -9.092  1.903  0.919  C1   CPS 1   
CPS C2   C2   C 0  1 N N S 29.242 120.684 182.888 -8.330  0.633  1.301  C2   CPS 2   
CPS C3   C3   C 0  1 N N N 29.937 119.971 180.493 -6.259  1.648  0.330  C3   CPS 3   
CPS C4   C4   C 0  1 N N S 30.147 120.094 178.872 -5.024  1.431  -0.560 C4   CPS 4   
CPS C5   C5   C 0  1 N N R 28.897 120.605 178.213 -4.304  0.202  -0.040 C5   CPS 5   
CPS C6   C6   C 0  1 N N S 28.229 121.675 179.021 -5.248  -1.008 -0.239 C6   CPS 6   
CPS C7   C7   C 0  1 N N N 26.980 122.039 178.248 -4.302  -2.184 0.028  C7   CPS 7   
CPS C8   C8   C 0  1 N N N 27.381 121.634 176.691 -2.998  -1.755 -0.698 C8   CPS 8   
CPS C9   C9   C 0  1 N N R 28.901 121.114 176.903 -3.039  -0.212 -0.784 C9   CPS 9   
CPS C10  C10  C 0  1 N N N 27.749 119.285 178.280 -3.996  0.374  1.448  C10  CPS 10  
CPS C11  C11  C 0  1 N N N 28.267 119.446 182.992 -7.787  0.774  2.725  C11  CPS 11  
CPS C12  C12  C 0  1 N N N 31.535 121.559 183.535 -9.641  1.762  -0.502 C12  CPS 12  
CPS C13  C13  C 0  1 N N R 30.993 122.776 184.198 -10.583 0.558  -0.569 C13  CPS 13  
CPS C14  C14  C 0  1 N N N 29.633 123.185 183.544 -9.817  -0.711 -0.190 C14  CPS 14  
CPS C15  C15  C 0  1 N N S 28.656 121.927 183.565 -9.272  -0.570 1.232  C15  CPS 15  
CPS C16  C16  C 0  1 N N N 27.376 122.335 182.971 -8.512  -1.841 1.616  C16  CPS 16  
CPS C17  C17  C 0  1 N N R 27.284 122.605 181.471 -7.339  -2.047 0.655  C17  CPS 17  
CPS C18  C18  C 0  1 N N R 27.951 121.457 180.505 -6.397  -0.845 0.737  C18  CPS 18  
CPS C19  C19  C 0  1 N N S 29.357 121.047 181.357 -7.166  0.422  0.332  C19  CPS 19  
CPS C20  C20  C 0  1 N N R 29.354 120.263 175.642 -1.805  0.386  -0.106 C20  CPS 20  
CPS C21  C21  C 0  1 N N N 30.739 119.670 175.679 -1.838  1.910  -0.239 C21  CPS 21  
CPS C22  C22  C 0  1 N N N 29.222 121.128 174.334 -0.541  -0.156 -0.777 C22  CPS 22  
CPS C23  C23  C 0  1 N N N 29.659 120.461 173.118 0.692   0.343  -0.021 C23  CPS 23  
CPS C24  C24  C 0  1 N N N 30.764 121.056 172.497 1.937   -0.191 -0.681 C24  CPS 24  
CPS C25  C25  C 0  1 N N N 32.445 120.862 170.437 4.360   -0.399 -0.826 C25  CPS 25  
CPS C26  C26  C 0  1 N N N 33.914 120.983 171.018 5.593   0.100  -0.070 C26  CPS 26  
CPS C27  C27  C 0  1 N N N 34.656 119.945 171.768 6.857   -0.442 -0.741 C27  CPS 27  
CPS C28  C28  C 0  1 N N N 33.451 118.618 173.454 8.067   1.506  -0.036 C28  CPS 28  
CPS C29  C29  C 0  1 N N N 33.480 117.862 171.121 7.985   -0.431 1.377  C29  CPS 29  
CPS C30  C30  C 0  1 N N N 35.508 117.674 172.417 9.254   -0.484 -0.659 C30  CPS 30  
CPS C31  C31  C 0  1 N N N 35.546 116.292 172.907 10.487  0.016  0.097  C31  CPS 31  
CPS C32  C32  C 0  1 N N N 36.956 115.688 172.994 11.751  -0.526 -0.573 C32  CPS 32  
CPS N1   N1   N 0  1 N N N 31.167 120.410 171.415 3.150   0.120  -0.184 N1   CPS 33  
CPS N2   N2   N 1  1 N N N 34.247 118.529 172.191 8.040   0.037  -0.015 N2   CPS 34  
CPS O1   O1   O 0  1 N N N 31.346 122.079 172.856 1.847   -0.901 -1.660 O1   CPS 35  
CPS O2   O2   O 0  1 N N N 31.922 124.006 184.181 -11.096 0.427  -1.897 O2   CPS 36  
CPS O3   O3   O 0  1 N N N 27.912 123.713 181.098 -7.834  -2.174 -0.679 O3   CPS 37  
CPS O4   O4   O 0  1 N N N 30.938 121.017 178.775 -5.430  1.220  -1.914 O4   CPS 38  
CPS O2S  O2S  O -1 1 N N N 38.477 113.949 172.653 13.143  -0.406 1.698  O2S  CPS 39  
CPS O3S  O3S  O 0  1 N N N 36.237 113.444 173.110 14.404  -0.458 -0.326 O3S  CPS 40  
CPS O1S  O1S  O 0  1 N N N 36.839 114.348 171.019 13.224  1.520  0.293  O1S  CPS 41  
CPS S    S    S 0  1 N N N 37.058 114.252 172.445 13.212  0.065  0.323  S    CPS 42  
CPS H1   H1   H 0  1 N N N 30.375 120.136 184.602 -9.918  2.053  1.614  H1   CPS 43  
CPS H1A  H1A  H 0  1 N N N 31.043 119.584 182.982 -8.419  2.759  0.965  H1A  CPS 44  
CPS H3   H3   H 0  1 N N N 29.261 119.113 180.623 -5.933  1.852  1.349  H3   CPS 45  
CPS H3A  H3A  H 0  1 N N N 30.980 119.955 180.843 -6.820  2.505  -0.042 H3A  CPS 46  
CPS H4   H4   H 0  1 N N N 30.440 119.131 178.428 -4.367  2.299  -0.500 H4   CPS 47  
CPS H6   H6   H 0  1 N N N 28.967 122.485 179.123 -5.614  -1.041 -1.265 H6   CPS 48  
CPS H7   H7   H 0  1 N N N 26.103 121.478 178.602 -4.128  -2.304 1.097  H7   CPS 49  
CPS H7A  H7A  H 0  1 N N N 26.694 123.095 178.361 -4.699  -3.103 -0.404 H7A  CPS 50  
CPS H8   H8   H 0  1 N N N 26.723 120.857 176.274 -2.128  -2.076 -0.125 H8   CPS 51  
CPS H8A  H8A  H 0  1 N N N 27.278 122.455 175.966 -2.967  -2.185 -1.699 H8A  CPS 52  
CPS H9   H9   H 0  1 N N N 29.726 121.841 176.894 -3.091  0.107  -1.825 H9   CPS 53  
CPS H10  H10  H 0  1 N N N 27.508 118.956 177.258 -4.924  0.545  1.994  H10  CPS 54  
CPS H10A H10A H 0  0 N N N 28.187 118.447 178.842 -3.512  -0.527 1.826  H10A CPS 55  
CPS H10B H10B H 0  0 N N N 26.831 119.623 178.782 -3.331  1.228  1.586  H10B CPS 56  
CPS H11  H11  H 0  1 N N N 28.040 119.071 181.983 -8.617  0.922  3.416  H11  CPS 57  
CPS H11A H11A H 0  0 N N N 28.747 118.650 183.579 -7.243  -0.130 2.998  H11A CPS 58  
CPS H11B H11B H 0  0 N N N 27.334 119.755 183.486 -7.115  1.631  2.774  H11B CPS 59  
CPS H12  H12  H 0  1 N N N 32.450 121.256 184.065 -10.187 2.666  -0.772 H12  CPS 60  
CPS H12A H12A H 0  0 N N N 31.727 121.814 182.482 -8.815  1.615  -1.198 H12A CPS 61  
CPS H13  H13  H 0  1 N N N 30.876 122.485 185.252 -11.410 0.705  0.126  H13  CPS 62  
CPS H14  H14  H 0  1 N N N 29.183 124.014 184.111 -10.488 -1.569 -0.240 H14  CPS 63  
CPS H14A H14A H 0  0 N N N 29.800 123.511 182.507 -8.989  -0.856 -0.884 H14A CPS 64  
CPS H15  H15  H 0  1 N N N 28.505 121.616 184.609 -10.100 -0.422 1.925  H15  CPS 65  
CPS H16  H16  H 0  1 N N N 26.669 121.518 183.178 -8.134  -1.744 2.634  H16  CPS 66  
CPS H16A H16A H 0  0 N N N 27.180 123.318 183.425 -9.184  -2.697 1.559  H16A CPS 67  
CPS H17  H17  H 0  1 N N N 26.193 122.653 181.340 -6.799  -2.953 0.931  H17  CPS 68  
CPS H18  H18  H 0  1 N N N 27.177 120.690 180.354 -6.008  -0.752 1.751  H18  CPS 69  
CPS H19  H19  H 0  1 N N N 30.000 121.929 181.494 -7.565  0.276  -0.672 H19  CPS 70  
CPS H20  H20  H 0  1 N N N 28.670 119.402 175.657 -1.802  0.113  0.949  H20  CPS 71  
CPS H21  H21  H 0  1 N N N 31.104 119.526 174.651 -2.702  2.302  0.298  H21  CPS 72  
CPS H21A H21A H 0  0 N N N 31.415 120.352 176.216 -0.926  2.332  0.184  H21A CPS 73  
CPS H21B H21B H 0  0 N N N 30.709 118.700 176.197 -1.910  2.181  -1.292 H21B CPS 74  
CPS H22  H22  H 0  1 N N N 28.161 121.390 174.210 -0.560  -1.246 -0.761 H22  CPS 75  
CPS H22A H22A H 0  0 N N N 29.879 122.000 174.467 -0.500  0.191  -1.809 H22A CPS 76  
CPS H23  H23  H 0  1 N N N 29.934 119.429 173.380 0.711   1.433  -0.037 H23  CPS 77  
CPS H23A H23A H 0  0 N N N 28.824 120.523 172.405 0.651   -0.005 1.012  H23A CPS 78  
CPS H25  H25  H 0  1 N N N 32.191 121.862 170.055 4.402   -0.052 -1.858 H25  CPS 79  
CPS H25A H25A H 0  0 N N N 32.525 120.024 169.729 4.341   -1.489 -0.810 H25A CPS 80  
CPS H261 H261 H 0  0 N N N 34.538 121.171 170.132 5.612   1.190  -0.086 H261 CPS 81  
CPS H271 H271 H 0  0 N N N 35.537 119.767 171.134 6.838   -1.532 -0.725 H271 CPS 82  
CPS H28  H28  H 0  1 N N N 34.133 118.640 174.317 7.166   1.892  0.442  H28  CPS 83  
CPS H28A H28A H 0  0 N N N 32.846 119.536 173.442 8.945   1.862  0.502  H28A CPS 84  
CPS H28B H28B H 0  0 N N N 32.789 117.743 173.532 8.108   1.854  -1.069 H28B CPS 85  
CPS H29  H29  H 0  1 N N N 32.446 117.696 171.459 7.965   -1.521 1.392  H29  CPS 86  
CPS H29A H29A H 0  0 N N N 33.474 118.498 170.223 8.863   -0.075 1.915  H29A CPS 87  
CPS H29B H29B H 0  0 N N N 33.947 116.895 170.883 7.084   -0.045 1.854  H29B CPS 88  
CPS H30  H30  H 0  1 N N N 36.087 118.240 173.161 9.295   -0.136 -1.691 H30  CPS 89  
CPS H30A H30A H 0  0 N N N 35.829 117.521 171.376 9.235   -1.573 -0.643 H30A CPS 90  
CPS H31  H31  H 0  1 N N N 35.111 116.280 173.917 10.506  1.106  0.082  H31  CPS 91  
CPS H31A H31A H 0  0 N N N 34.985 115.684 172.182 10.446  -0.332 1.130  H31A CPS 92  
CPS H32  H32  H 0  1 N N N 37.635 116.325 172.408 11.731  -1.616 -0.557 H32  CPS 93  
CPS H32A H32A H 0  0 N N N 37.220 115.643 174.061 11.792  -0.179 -1.605 H32A CPS 94  
CPS HN1  HN1  H 0  1 N N N 30.666 119.583 171.161 3.222   0.688  0.599  HN1  CPS 95  
CPS HO2  HO2  H 0  1 N N N 32.113 124.271 185.073 -11.594 1.197  -2.204 HO2  CPS 96  
CPS HO3  HO3  H 0  1 N N N 28.062 124.263 181.858 -8.440  -2.917 -0.805 HO3  CPS 97  
CPS HO4  HO4  H 0  1 N N N 31.144 121.351 179.640 -5.926  1.957  -2.295 HO4  CPS 98  
CPS H272 H272 H 0  0 N N N 34.616 120.417 172.761 6.898   -0.095 -1.773 H272 CPS 99  
CPS H262 H262 H 0  0 N N N 33.743 121.715 171.821 5.552   -0.247 0.962  H262 CPS 100 
# 
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 
CPS C1  C2   SING N N 1   
CPS C1  C12  SING N N 2   
CPS C2  C11  SING N N 3   
CPS C2  C15  SING N N 4   
CPS C2  C19  SING N N 5   
CPS C3  C4   SING N N 6   
CPS C3  C19  SING N N 7   
CPS C4  C5   SING N N 8   
CPS C4  O4   SING N N 9   
CPS C5  C6   SING N N 10  
CPS C5  C9   SING N N 11  
CPS C5  C10  SING N N 12  
CPS C6  C7   SING N N 13  
CPS C6  C18  SING N N 14  
CPS C7  C8   SING N N 15  
CPS C8  C9   SING N N 16  
CPS C9  C20  SING N N 17  
CPS C12 C13  SING N N 18  
CPS C13 C14  SING N N 19  
CPS C13 O2   SING N N 20  
CPS C14 C15  SING N N 21  
CPS C15 C16  SING N N 22  
CPS C16 C17  SING N N 23  
CPS C17 C18  SING N N 24  
CPS C17 O3   SING N N 25  
CPS C18 C19  SING N N 26  
CPS C20 C21  SING N N 27  
CPS C20 C22  SING N N 28  
CPS C22 C23  SING N N 29  
CPS C23 C24  SING N N 30  
CPS C24 N1   SING N N 31  
CPS C24 O1   DOUB N N 32  
CPS C25 C26  SING N N 33  
CPS C25 N1   SING N N 34  
CPS C26 C27  SING N N 35  
CPS C27 N2   SING N N 36  
CPS C28 N2   SING N N 37  
CPS C29 N2   SING N N 38  
CPS C30 C31  SING N N 39  
CPS C30 N2   SING N N 40  
CPS C31 C32  SING N N 41  
CPS C32 S    SING N N 42  
CPS O2S S    SING N N 43  
CPS O3S S    DOUB N N 44  
CPS O1S S    DOUB N N 45  
CPS C1  H1   SING N N 46  
CPS C1  H1A  SING N N 47  
CPS C3  H3   SING N N 48  
CPS C3  H3A  SING N N 49  
CPS C4  H4   SING N N 50  
CPS C6  H6   SING N N 51  
CPS C7  H7   SING N N 52  
CPS C7  H7A  SING N N 53  
CPS C8  H8   SING N N 54  
CPS C8  H8A  SING N N 55  
CPS C9  H9   SING N N 56  
CPS C10 H10  SING N N 57  
CPS C10 H10A SING N N 58  
CPS C10 H10B SING N N 59  
CPS C11 H11  SING N N 60  
CPS C11 H11A SING N N 61  
CPS C11 H11B SING N N 62  
CPS C12 H12  SING N N 63  
CPS C12 H12A SING N N 64  
CPS C13 H13  SING N N 65  
CPS C14 H14  SING N N 66  
CPS C14 H14A SING N N 67  
CPS C15 H15  SING N N 68  
CPS C16 H16  SING N N 69  
CPS C16 H16A SING N N 70  
CPS C17 H17  SING N N 71  
CPS C18 H18  SING N N 72  
CPS C19 H19  SING N N 73  
CPS C20 H20  SING N N 74  
CPS C21 H21  SING N N 75  
CPS C21 H21A SING N N 76  
CPS C21 H21B SING N N 77  
CPS C22 H22  SING N N 78  
CPS C22 H22A SING N N 79  
CPS C23 H23  SING N N 80  
CPS C23 H23A SING N N 81  
CPS C25 H25  SING N N 82  
CPS C25 H25A SING N N 83  
CPS C26 H261 SING N N 84  
CPS C27 H271 SING N N 85  
CPS C28 H28  SING N N 86  
CPS C28 H28A SING N N 87  
CPS C28 H28B SING N N 88  
CPS C29 H29  SING N N 89  
CPS C29 H29A SING N N 90  
CPS C29 H29B SING N N 91  
CPS C30 H30  SING N N 92  
CPS C30 H30A SING N N 93  
CPS C31 H31  SING N N 94  
CPS C31 H31A SING N N 95  
CPS C32 H32  SING N N 96  
CPS C32 H32A SING N N 97  
CPS N1  HN1  SING N N 98  
CPS O2  HO2  SING N N 99  
CPS O3  HO3  SING N N 100 
CPS O4  HO4  SING N N 101 
CPS C26 H262 SING N N 102 
CPS C27 H272 SING N N 103 
# 
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 
CPS SMILES           ACDLabs              10.04 [O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C 
CPS InChI            InChI                1.02b 
;InChI=1/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1/f/h33H
;
CPS InChIKey         InChI                1.02b UMCMPZBLKLEWAF-MZJNXSNMDV 
CPS SMILES_CANONICAL CACTVS               3.341 C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 
CPS SMILES           CACTVS               3.341 C[CH](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C 
CPS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 
CPS SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)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 
CPS "SYSTEMATIC NAME" ACDLabs              10.04 3-[dimethyl(3-{[(3beta,5alpha,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]propane-1-sulfonate 
CPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]amino]propyl]azaniumyl]propane-1-sulfonate 
# 
