data_CXT
# 
_chem_comp.id                                    CXT 
_chem_comp.name                                  CARBOXYATRACTYLOSIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H46 O18 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-21 
_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                        770.816 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXT 
_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        ? 
_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 
CXT C1   C1   C 0 1 N N S 18.698 22.407 28.836 1.305  -0.280 -1.147 C1   CXT 1  
CXT C2   C2   C 0 1 N N R 19.771 23.031 29.720 2.636  -0.932 -0.769 C2   CXT 2  
CXT C3   C3   C 0 1 N N R 19.985 22.415 31.068 3.281  -0.131 0.368  C3   CXT 3  
CXT C4   C4   C 0 1 N N R 18.626 22.291 31.771 3.370  1.340  -0.057 C4   CXT 4  
CXT C5   C5   C 0 1 N N R 17.756 21.329 30.907 1.982  1.820  -0.489 C5   CXT 5  
CXT C6   C6   C 0 1 N N N 16.334 21.007 31.329 2.057  3.296  -0.884 C6   CXT 6  
CXT C7   C7   C 0 1 N N N 21.393 24.307 28.303 2.426  -3.300 -1.220 C7   CXT 7  
CXT C8   C8   C 0 1 N N N 22.483 23.723 27.386 2.183  -4.716 -0.765 C8   CXT 8  
CXT C9   C9   C 0 1 N N N 23.191 24.621 26.280 2.264  -5.659 -1.967 C9   CXT 9  
CXT C10  C10  C 0 1 N N N 24.263 23.910 25.481 3.688  -5.653 -2.526 C10  CXT 10 
CXT C11  C11  C 0 1 N N N 22.097 25.054 25.336 1.895  -7.078 -1.528 C11  CXT 11 
CXT O1   O1   O 0 1 N N N 17.546 21.932 29.598 1.531  1.053  -1.604 O1   CXT 12 
CXT O2   O2   O 0 1 N N N 19.078 21.363 28.104 0.449  -0.250 -0.003 O2   CXT 13 
CXT O3   O3   O 0 1 N N N 21.063 23.044 29.122 2.402  -2.296 -0.330 O3   CXT 14 
CXT O13  O13  O 0 1 N N N 20.976 25.367 28.337 2.641  -3.069 -2.386 O13  CXT 15 
CXT O4   O4   O 0 1 N N N 20.822 23.311 31.760 4.593  -0.633 0.632  O4   CXT 16 
CXT S1   S1   S 0 1 N N N 22.363 23.275 32.064 4.544  -1.289 2.005  S1   CXT 17 
CXT O6   O6   O 0 1 N N N 23.143 23.861 30.998 3.716  -2.559 1.873  O6   CXT 18 
CXT O7   O7   O 0 1 N N N 22.360 23.963 33.290 5.871  -1.720 2.274  O7   CXT 19 
CXT O8   O8   O 0 1 N N N 22.730 21.932 32.165 3.782  -0.414 2.824  O8   CXT 20 
CXT O5   O5   O 0 1 N N N 18.914 21.719 33.050 3.828  2.130  1.042  O5   CXT 21 
CXT S2   S2   S 0 1 N N N 18.590 22.535 34.376 5.259  2.539  0.723  S2   CXT 22 
CXT O9   O9   O 0 1 N N N 19.079 21.541 35.292 5.725  3.241  1.867  O9   CXT 23 
CXT O10  O10  O 0 1 N N N 17.131 22.718 34.445 5.199  3.568  -0.397 O10  CXT 24 
CXT O11  O11  O 0 1 N N N 19.317 23.801 34.427 5.872  1.388  0.158  O11  CXT 25 
CXT O12  O12  O 0 1 N N N 15.778 21.435 32.314 0.743  3.779  -1.171 O12  CXT 26 
CXT C21  C21  C 0 1 N N N 17.708 22.098 25.558 -1.905 -0.484 0.439  C21  CXT 27 
CXT C22  C22  C 0 1 N N S 18.503 21.409 26.694 -0.852 0.147  -0.468 C22  CXT 28 
CXT C23  C23  C 0 1 N N N 19.883 20.935 26.206 -0.949 1.666  -0.415 C23  CXT 29 
CXT C24  C24  C 0 1 N N N 19.837 19.922 25.037 -2.349 2.178  -0.748 C24  CXT 30 
CXT C25  C25  C 0 1 N N S 19.054 20.747 23.813 -3.432 1.413  -0.024 C25  CXT 31 
CXT C26  C26  C 0 1 N N N 18.892 19.911 22.470 -4.839 1.840  -0.436 C26  CXT 32 
CXT C27  C27  C 0 1 N N N 18.497 20.921 21.315 -5.805 1.359  0.660  C27  CXT 33 
CXT C28  C28  C 0 1 N N R 17.118 21.591 21.529 -5.741 -0.150 0.772  C28  CXT 34 
CXT C29  C29  C 0 1 N N S 17.018 22.193 23.072 -4.335 -0.701 0.901  C29  CXT 35 
CXT C30  C30  C 0 1 N N S 17.531 21.244 24.235 -3.311 -0.107 -0.060 C30  CXT 36 
CXT C31  C31  C 0 1 N N N 15.554 22.809 23.312 -4.305 -2.217 0.962  C31  CXT 37 
CXT C32  C32  C 0 1 N N N 14.388 22.102 22.558 -5.323 -2.915 0.076  C32  CXT 38 
CXT C33  C33  C 0 1 N N R 14.808 21.678 21.122 -6.698 -2.243 0.171  C33  CXT 39 
CXT C34  C34  C 0 1 N N N 15.977 20.665 21.214 -6.514 -0.806 -0.391 C34  CXT 40 
CXT C35  C35  C 0 1 N N S 16.904 22.818 20.481 -6.536 -0.641 2.010  C35  CXT 41 
CXT C36  C36  C 0 1 N N N 15.393 22.809 20.281 -7.042 -2.023 1.636  C36  CXT 42 
CXT C37  C37  C 0 1 N N N 21.333 19.532 24.671 -2.547 2.203  -2.241 C37  CXT 43 
CXT O22  O22  O 0 1 N N N 21.773 19.906 23.463 -1.666 2.844  -3.024 O22  CXT 44 
CXT O23  O23  O 0 1 N N N 22.120 18.925 25.391 -3.499 1.645  -2.733 O23  CXT 45 
CXT C38  C38  C 0 1 N N N 19.290 18.481 25.392 -2.395 3.629  -0.274 C38  CXT 46 
CXT O24  O24  O 0 1 N N N 18.928 18.289 26.638 -1.528 4.525  -0.769 O24  CXT 47 
CXT O25  O25  O 0 1 N N N 19.187 17.585 24.591 -3.213 3.970  0.548  O25  CXT 48 
CXT C39  C39  C 0 1 N N N 16.474 20.095 24.614 -3.496 -0.681 -1.460 C39  CXT 49 
CXT C40  C40  C 0 1 N N N 14.636 23.726 19.443 -7.662 -2.866 2.425  C40  CXT 50 
CXT O21  O21  O 0 1 N N N 17.463 22.442 19.357 -7.627 0.242  2.263  O21  CXT 51 
CXT H1   H1   H 0 1 N N N 18.456 23.250 28.172 0.830  -0.858 -1.940 H1   CXT 52 
CXT H2   H2   H 0 1 N N N 19.342 24.036 29.844 3.299  -0.935 -1.634 H2   CXT 53 
CXT H3   H3   H 0 1 N N N 20.435 21.412 31.017 2.669  -0.216 1.266  H3   CXT 54 
CXT H4   H4   H 0 1 N N N 18.089 23.243 31.891 4.065  1.436  -0.891 H4   CXT 55 
CXT H5   H5   H 0 1 N N N 18.346 20.404 30.982 1.283  1.701  0.339  H5   CXT 56 
CXT H61  1H6  H 0 1 N N N 15.680 21.259 30.461 2.484  3.871  -0.063 H61  CXT 57 
CXT H62  2H6  H 0 1 N N N 16.263 19.895 31.382 2.685  3.404  -1.769 H62  CXT 58 
CXT H8C1 1H8C H 0 0 N N N 23.281 23.352 28.046 1.193  -4.788 -0.313 H8C1 CXT 59 
CXT H8C2 2H8C H 0 0 N N N 21.925 22.991 26.783 2.938  -4.997 -0.032 H8C2 CXT 60 
CXT H9   H9   H 0 1 N N N 23.704 25.450 26.789 1.569  -5.326 -2.738 H9   CXT 61 
CXT H101 1H10 H 0 0 N N N 24.133 22.822 25.578 4.382  -5.986 -1.754 H101 CXT 62 
CXT H102 2H10 H 0 0 N N N 24.181 24.196 24.422 3.746  -6.325 -3.382 H102 CXT 63 
CXT H103 3H10 H 0 0 N N N 25.254 24.196 25.862 3.951  -4.642 -2.838 H103 CXT 64 
CXT H111 1H11 H 0 0 N N N 21.605 24.166 24.912 2.589  -7.412 -0.757 H111 CXT 65 
CXT H112 2H11 H 0 0 N N N 21.357 25.656 25.884 0.880  -7.083 -1.130 H112 CXT 66 
CXT H113 3H11 H 0 0 N N N 22.531 25.656 24.524 1.952  -7.750 -2.384 H113 CXT 67 
CXT H6   H6   H 0 1 N N N 24.074 23.839 31.181 3.690  -2.968 2.749  H6   CXT 68 
CXT H10  H10  H 0 1 N N N 16.937 23.205 35.237 6.112  3.821  -0.593 H10  CXT 69 
CXT H121 1H12 H 0 0 N N N 14.888 21.233 32.578 0.834  4.710  -1.415 H121 CXT 70 
CXT H211 1H21 H 0 0 N N N 16.706 22.338 25.943 -1.797 -1.567 0.427  H211 CXT 71 
CXT H212 2H21 H 0 0 N N N 18.296 22.982 25.271 -1.781 -0.114 1.457  H212 CXT 72 
CXT H22  H22  H 0 1 N N N 17.428 21.258 26.871 -0.960 -0.203 -1.493 H22  CXT 73 
CXT H231 1H23 H 0 0 N N N 20.452 21.816 25.875 -0.671 2.013  0.586  H231 CXT 74 
CXT H232 2H23 H 0 0 N N N 20.353 20.414 27.053 -0.237 2.096  -1.130 H232 CXT 75 
CXT H25  H25  H 0 1 N N N 19.716 21.609 23.642 -3.342 1.696  1.056  H25  CXT 76 
CXT H261 1H26 H 0 0 N N N 19.841 19.413 22.223 -5.122 1.399  -1.385 H261 CXT 77 
CXT H262 2H26 H 0 0 N N N 18.116 19.140 22.588 -4.907 2.924  -0.505 H262 CXT 78 
CXT H271 1H27 H 0 0 N N N 19.263 21.709 21.264 -6.820 1.664  0.403  H271 CXT 79 
CXT H272 2H27 H 0 0 N N N 18.435 20.340 20.383 -5.519 1.806  1.612  H272 CXT 80 
CXT H29  H29  H 0 1 N N N 17.759 23.004 23.139 -3.984 -0.372 1.916  H29  CXT 81 
CXT H311 1H31 H 0 0 N N N 15.339 22.758 24.390 -3.305 -2.571 0.699  H311 CXT 82 
CXT H312 2H31 H 0 0 N N N 15.592 23.833 22.911 -4.486 -2.521 2.002  H312 CXT 83 
CXT H321 1H32 H 0 0 N N N 14.090 21.206 23.122 -4.987 -2.911 -0.961 H321 CXT 84 
CXT H322 2H32 H 0 0 N N N 13.551 22.811 22.476 -5.418 -3.959 0.395  H322 CXT 85 
CXT H33  H33  H 0 1 N N N 13.885 21.295 20.663 -7.472 -2.800 -0.358 H33  CXT 86 
CXT H341 1H34 H 0 0 N N N 16.133 20.138 20.261 -5.984 -0.800 -1.332 H341 CXT 87 
CXT H342 2H34 H 0 0 N N N 15.827 19.857 21.945 -7.494 -0.323 -0.520 H342 CXT 88 
CXT H35  H35  H 0 1 N N N 17.306 23.790 20.802 -5.872 -0.693 2.869  H35  CXT 89 
CXT HB   HB   H 0 1 N N N 22.667 19.672 23.244 -1.793 2.860  -3.983 HB   CXT 90 
CXT H24  H24  H 0 1 N N N 18.599 17.423 26.851 -1.557 5.444  -0.469 H24  CXT 91 
CXT H391 1H39 H 0 0 N N N 15.451 20.480 24.487 -3.511 -1.769 -1.407 H391 CXT 92 
CXT H392 2H39 H 0 0 N N N 16.623 19.228 23.954 -4.437 -0.324 -1.878 H392 CXT 93 
CXT H393 3H39 H 0 0 N N N 16.623 19.791 25.660 -2.671 -0.360 -2.096 H393 CXT 94 
CXT H401 1H40 H 0 0 N N N 15.139 24.488 18.902 -7.857 -2.600 3.453  H401 CXT 95 
CXT H402 2H40 H 0 0 N N N 13.581 23.633 19.373 -7.979 -3.827 2.047  H402 CXT 96 
CXT H21  H21  H 0 1 N N N 17.485 21.453 19.313 -8.090 -0.103 3.039  H21  CXT 97 
# 
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 
CXT C1  C2   SING N N 1   
CXT C1  O1   SING N N 2   
CXT C1  O2   SING N N 3   
CXT C1  H1   SING N N 4   
CXT C2  C3   SING N N 5   
CXT C2  O3   SING N N 6   
CXT C2  H2   SING N N 7   
CXT C3  C4   SING N N 8   
CXT C3  O4   SING N N 9   
CXT C3  H3   SING N N 10  
CXT C4  C5   SING N N 11  
CXT C4  O5   SING N N 12  
CXT C4  H4   SING N N 13  
CXT C5  C6   SING N N 14  
CXT C5  O1   SING N N 15  
CXT C5  H5   SING N N 16  
CXT C6  O12  SING N N 17  
CXT C6  H61  SING N N 18  
CXT C6  H62  SING N N 19  
CXT C7  C8   SING N N 20  
CXT C7  O3   SING N N 21  
CXT C7  O13  DOUB N N 22  
CXT C8  C9   SING N N 23  
CXT C8  H8C1 SING N N 24  
CXT C8  H8C2 SING N N 25  
CXT C9  C10  SING N N 26  
CXT C9  C11  SING N N 27  
CXT C9  H9   SING N N 28  
CXT C10 H101 SING N N 29  
CXT C10 H102 SING N N 30  
CXT C10 H103 SING N N 31  
CXT C11 H111 SING N N 32  
CXT C11 H112 SING N N 33  
CXT C11 H113 SING N N 34  
CXT O2  C22  SING N N 35  
CXT O4  S1   SING N N 36  
CXT S1  O6   SING N N 37  
CXT S1  O7   DOUB N N 38  
CXT S1  O8   DOUB N N 39  
CXT O6  H6   SING N N 40  
CXT O5  S2   SING N N 41  
CXT S2  O9   DOUB N N 42  
CXT S2  O10  SING N N 43  
CXT S2  O11  DOUB N N 44  
CXT O10 H10  SING N N 45  
CXT O12 H121 SING N N 46  
CXT C21 C22  SING N N 47  
CXT C21 C30  SING N N 48  
CXT C21 H211 SING N N 49  
CXT C21 H212 SING N N 50  
CXT C22 C23  SING N N 51  
CXT C22 H22  SING N N 52  
CXT C23 C24  SING N N 53  
CXT C23 H231 SING N N 54  
CXT C23 H232 SING N N 55  
CXT C24 C25  SING N N 56  
CXT C24 C37  SING N N 57  
CXT C24 C38  SING N N 58  
CXT C25 C26  SING N N 59  
CXT C25 C30  SING N N 60  
CXT C25 H25  SING N N 61  
CXT C26 C27  SING N N 62  
CXT C26 H261 SING N N 63  
CXT C26 H262 SING N N 64  
CXT C27 C28  SING N N 65  
CXT C27 H271 SING N N 66  
CXT C27 H272 SING N N 67  
CXT C28 C29  SING N N 68  
CXT C28 C34  SING N N 69  
CXT C28 C35  SING N N 70  
CXT C29 C30  SING N N 71  
CXT C29 C31  SING N N 72  
CXT C29 H29  SING N N 73  
CXT C30 C39  SING N N 74  
CXT C31 C32  SING N N 75  
CXT C31 H311 SING N N 76  
CXT C31 H312 SING N N 77  
CXT C32 C33  SING N N 78  
CXT C32 H321 SING N N 79  
CXT C32 H322 SING N N 80  
CXT C33 C34  SING N N 81  
CXT C33 C36  SING N N 82  
CXT C33 H33  SING N N 83  
CXT C34 H341 SING N N 84  
CXT C34 H342 SING N N 85  
CXT C35 C36  SING N N 86  
CXT C35 O21  SING N N 87  
CXT C35 H35  SING N N 88  
CXT C36 C40  DOUB N N 89  
CXT C37 O22  SING N N 90  
CXT C37 O23  DOUB N N 91  
CXT O22 HB   SING N N 92  
CXT C38 O24  SING N N 93  
CXT C38 O25  DOUB N N 94  
CXT O24 H24  SING N N 95  
CXT C39 H391 SING N N 96  
CXT C39 H392 SING N N 97  
CXT C39 H393 SING N N 98  
CXT C40 H401 SING N N 99  
CXT C40 H402 SING N N 100 
CXT O21 H21  SING N N 101 
# 
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 
CXT SMILES           ACDLabs              10.04 O=S(=O)(O)OC5C(OC(OC1CC4(C)C(C(C(=O)O)(C(=O)O)C1)CCC23C(O)/C(=C)C(C2)CCC34)C(OC(=O)CC(C)C)C5OS(=O)(=O)O)CO 
CXT InChI            InChI                1.02b 
;InChI=1/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26+,29+,30-/m1/s1/f/h35,37,39,42H
;
CXT InChIKey         InChI                1.02b AQFATIOBERWBDY-AYOVIXJSDP 
CXT SMILES_CANONICAL CACTVS               3.341 CC(C)CC(=O)O[C@H]1[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O 
CXT SMILES           CACTVS               3.341 CC(C)CC(=O)O[CH]1[CH](O[CH]2C[C]3(C)[CH]4CC[CH]5C[C]4(CC[CH]3C(C2)(C(O)=O)C(O)=O)[CH](O)C5=C)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O 
CXT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O 
CXT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O 
# 
_pdbx_chem_comp_identifier.comp_id           CXT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(2alpha,8alpha,9beta,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-alpha-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid" 
# 
