data_0OS # _chem_comp.id 0OS _chem_comp.name "{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H33 Cl2 N O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-04 _chem_comp.pdbx_modified_date 2012-04-13 _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 666.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0OS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4DRQ _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 0OS CBM CBM C 0 1 Y N N 11.795 -21.974 -19.757 5.517 3.019 -1.448 CBM 0OS 1 0OS CAQ CAQ C 0 1 Y N N 11.681 -20.682 -20.274 4.328 2.314 -1.357 CAQ 0OS 2 0OS CBL CBL C 0 1 Y N N 12.709 -22.251 -18.736 5.938 3.808 -0.382 CBL 0OS 3 0OS CAN CAN C 0 1 Y N N 13.515 -21.231 -18.237 5.163 3.889 0.764 CAN 0OS 4 0OS CAM CAM C 0 1 Y N N 13.396 -19.946 -18.754 3.975 3.187 0.847 CAM 0OS 5 0OS CBI CBI C 0 1 Y N N 12.487 -19.661 -19.773 3.562 2.394 -0.209 CBI 0OS 6 0OS CAV CAV C 0 1 N N N 12.387 -18.230 -20.323 2.270 1.626 -0.112 CAV 0OS 7 0OS CAY CAY C 0 1 N N N 11.512 -17.332 -19.437 2.543 0.240 0.475 CAY 0OS 8 0OS CBO CBO C 0 1 N N S 11.397 -15.905 -19.987 1.220 -0.509 0.650 CBO 0OS 9 0OS CBK CBK C 0 1 Y N N 10.591 -15.893 -21.318 1.497 -1.914 1.120 CBK 0OS 10 0OS CAP CAP C 0 1 Y N N 9.303 -16.436 -21.404 1.579 -2.945 0.204 CAP 0OS 11 0OS CAL CAL C 0 1 Y N N 11.142 -15.314 -22.455 1.675 -2.169 2.467 CAL 0OS 12 0OS CAJ CAJ C 0 1 Y N N 10.434 -15.289 -23.659 1.929 -3.457 2.902 CAJ 0OS 13 0OS CAK CAK C 0 1 Y N N 9.154 -15.834 -23.741 2.006 -4.492 1.990 CAK 0OS 14 0OS CBJ CBJ C 0 1 Y N N 8.588 -16.414 -22.606 1.834 -4.238 0.637 CBJ 0OS 15 0OS OBD OBD O 0 1 N N N 10.627 -15.108 -19.112 0.402 0.178 1.634 OBD 0OS 16 0OS C C C 0 1 N N N 11.022 -14.509 -17.968 -0.928 0.034 1.527 C 0OS 17 0OS O O O 0 1 N N N 12.192 -14.466 -17.611 -1.396 -0.604 0.614 O 0OS 18 0OS CA CA C 0 1 N N S 9.910 -13.887 -17.151 -1.839 0.669 2.547 CA 0OS 19 0OS CB CB C 0 1 N N N 9.975 -14.376 -15.734 -2.809 -0.383 3.093 CB 0OS 20 0OS CAT CAT C 0 1 N N N 9.594 -15.858 -15.655 -3.820 0.295 4.022 CAT 0OS 21 0OS CAU CAU C 0 1 N N N 8.203 -16.127 -16.185 -4.624 1.332 3.234 CAU 0OS 22 0OS CAZ CAZ C 0 1 N N N 7.999 -15.562 -17.573 -3.673 2.403 2.689 CAZ 0OS 23 0OS N N N 0 1 N N N 8.633 -14.249 -17.852 -2.614 1.744 1.913 N 0OS 24 0OS S1 S1 S 0 1 N N N 7.616 -13.056 -18.172 -2.299 2.205 0.354 S1 0OS 25 0OS OAE OAE O 0 1 N N N 8.279 -11.809 -18.036 -2.584 3.595 0.281 OAE 0OS 26 0OS OAF OAF O 0 1 N N N 6.334 -13.306 -17.615 -1.033 1.652 0.020 OAF 0OS 27 0OS CBN CBN C 0 1 Y N N 7.338 -13.170 -19.895 -3.481 1.400 -0.676 CBN 0OS 28 0OS CAR CAR C 0 1 Y N N 8.297 -12.718 -20.782 -4.687 2.016 -0.955 CAR 0OS 29 0OS CBG CBG C 0 1 Y N N 8.072 -12.764 -22.152 -5.615 1.384 -1.763 CBG 0OS 30 0OS CL2 CL2 CL 0 0 N N N 9.308 -12.198 -23.212 -7.130 2.157 -2.113 CL2 0OS 31 0OS CAO CAO C 0 1 Y N N 6.862 -13.251 -22.639 -5.337 0.137 -2.293 CAO 0OS 32 0OS CBH CBH C 0 1 Y N N 5.891 -13.669 -21.735 -4.129 -0.478 -2.014 CBH 0OS 33 0OS CL1 CL1 CL 0 0 N N N 4.384 -14.264 -22.314 -3.778 -2.043 -2.679 CL1 0OS 34 0OS CAS CAS C 0 1 Y N N 6.122 -13.615 -20.364 -3.199 0.157 -1.210 CAS 0OS 35 0OS H2 H2 H 0 1 N N N 10.970 -20.474 -21.060 3.999 1.701 -2.183 H2 0OS 36 0OS H5 H5 H 0 1 N N N 14.018 -19.155 -18.360 3.372 3.250 1.740 H5 0OS 37 0OS H6 H6 H 0 1 N N N 13.398 -17.799 -20.377 1.575 2.164 0.535 H6 0OS 38 0OS H7 H7 H 0 1 N N N 11.950 -18.267 -21.332 1.834 1.521 -1.105 H7 0OS 39 0OS H8 H8 H 0 1 N N N 10.505 -17.770 -19.376 3.190 -0.319 -0.201 H8 0OS 40 0OS H9 H9 H 0 1 N N N 11.955 -17.289 -18.431 3.033 0.345 1.443 H9 0OS 41 0OS H10 H10 H 0 1 N N N 12.399 -15.482 -20.154 0.692 -0.542 -0.302 H10 0OS 42 0OS H11 H11 H 0 1 N N N 8.854 -16.879 -20.527 1.444 -2.744 -0.849 H11 0OS 43 0OS H12 H12 H 0 1 N N N 12.129 -14.878 -22.407 1.615 -1.361 3.182 H12 0OS 44 0OS H13 H13 H 0 1 N N N 10.883 -14.843 -24.534 2.068 -3.654 3.955 H13 0OS 45 0OS H14 H14 H 0 1 N N N 8.607 -15.808 -24.672 2.205 -5.498 2.330 H14 0OS 46 0OS H16 H16 H 0 1 N N N 10.029 -12.793 -17.161 -1.244 1.077 3.364 H16 0OS 47 0OS H17 H17 H 0 1 N N N 10.999 -14.246 -15.353 -3.337 -0.856 2.265 H17 0OS 48 0OS H18 H18 H 0 1 N N N 9.277 -13.790 -15.117 -2.253 -1.137 3.650 H18 0OS 49 0OS H19 H19 H 0 1 N N N 9.639 -16.178 -14.604 -4.496 -0.454 4.432 H19 0OS 50 0OS H20 H20 H 0 1 N N N 10.316 -16.440 -16.247 -3.289 0.790 4.836 H20 0OS 51 0OS H21 H21 H 0 1 N N N 7.470 -15.668 -15.505 -5.134 0.842 2.405 H21 0OS 52 0OS H22 H22 H 0 1 N N N 8.041 -17.215 -16.218 -5.359 1.797 3.890 H22 0OS 53 0OS H23 H23 H 0 1 N N N 6.916 -15.451 -17.733 -4.225 3.088 2.045 H23 0OS 54 0OS H24 H24 H 0 1 N N N 8.404 -16.289 -18.293 -3.232 2.956 3.518 H24 0OS 55 0OS H27 H27 H 0 1 N N N 9.230 -12.325 -20.406 -4.904 2.989 -0.541 H27 0OS 56 0OS H28 H28 H 0 1 N N N 6.680 -13.303 -23.702 -6.061 -0.356 -2.924 H28 0OS 57 0OS H29 H29 H 0 1 N N N 5.352 -13.920 -19.671 -2.257 -0.323 -0.992 H29 0OS 58 0OS O1 O1 O 0 1 N N N ? ? ? 1.909 -5.254 -0.262 O1 0OS 59 0OS C2 C2 C 0 1 N N N ? ? ? 2.168 -6.561 0.257 C2 0OS 60 0OS H26 H26 H 0 1 N N N ? ? ? 3.125 -6.561 0.780 H26 0OS 61 0OS H30 H30 H 0 1 N N N ? ? ? 1.375 -6.840 0.950 H30 0OS 62 0OS C3 C3 C 0 1 N N N ? ? ? 2.217 -7.551 -0.878 C3 0OS 63 0OS O2 O2 O 0 1 N N N ? ? ? 2.448 -8.849 -0.627 O2 0OS 64 0OS H33 H33 H 0 1 N N N ? ? ? 2.470 -9.446 -1.387 H33 0OS 65 0OS O3 O3 O 0 1 N N N ? ? ? 2.046 -7.176 -2.014 O3 0OS 66 0OS O4 O4 O 0 1 N N N ? ? ? 7.107 4.498 -0.464 O4 0OS 67 0OS C4 C4 C 0 1 N N N ? ? ? 7.475 5.287 0.669 C4 0OS 68 0OS H3 H3 H 0 1 N N N ? ? ? 6.706 6.036 0.856 H3 0OS 69 0OS H4 H4 H 0 1 N N N ? ? ? 7.576 4.644 1.543 H4 0OS 70 0OS H15 H15 H 0 1 N N N ? ? ? 8.426 5.784 0.472 H15 0OS 71 0OS O5 O5 O 0 1 N N N ? ? ? 6.274 2.936 -2.575 O5 0OS 72 0OS C5 C5 C 0 1 N N N ? ? ? 5.780 2.108 -3.629 C5 0OS 73 0OS H1 H1 H 0 1 N N N 14.228 -21.437 -17.453 5.487 4.500 1.594 H1 0OS 74 0OS H25 H25 H 0 1 N N N ? ? ? 5.678 1.084 -3.268 H25 0OS 75 0OS H31 H31 H 0 1 N N N ? ? ? 4.808 2.476 -3.955 H31 0OS 76 0OS H32 H32 H 0 1 N N N ? ? ? 6.478 2.130 -4.466 H32 0OS 77 # 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 0OS CAK CAJ DOUB Y N 1 0OS CAK CBJ SING Y N 2 0OS CAJ CAL SING Y N 3 0OS CL2 CBG SING N N 4 0OS CAO CBG DOUB Y N 5 0OS CAO CBH SING Y N 6 0OS CBJ CAP DOUB Y N 7 0OS CAL CBK DOUB Y N 8 0OS CL1 CBH SING N N 9 0OS CBG CAR SING Y N 10 0OS CBH CAS DOUB Y N 11 0OS CAP CBK SING Y N 12 0OS CBK CBO SING N N 13 0OS CAR CBN DOUB Y N 14 0OS CAS CBN SING Y N 15 0OS CAV CBI SING N N 16 0OS CAV CAY SING N N 17 0OS CAQ CBI DOUB Y N 18 0OS CAQ CBM SING Y N 19 0OS CBO CAY SING N N 20 0OS CBO OBD SING N N 21 0OS CBI CAM SING Y N 22 0OS CBM CBL DOUB Y N 23 0OS OBD C SING N N 24 0OS CAM CAN DOUB Y N 25 0OS CBL CAN SING Y N 26 0OS S1 OAE DOUB N N 27 0OS S1 N SING N N 28 0OS S1 OAF DOUB N N 29 0OS C O DOUB N N 30 0OS C CA SING N N 31 0OS N CAZ SING N N 32 0OS N CA SING N N 33 0OS CAZ CAU SING N N 34 0OS CA CB SING N N 35 0OS CAU CAT SING N N 36 0OS CB CAT SING N N 37 0OS S1 CBN SING N N 38 0OS CAQ H2 SING N N 39 0OS CAM H5 SING N N 40 0OS CAV H6 SING N N 41 0OS CAV H7 SING N N 42 0OS CAY H8 SING N N 43 0OS CAY H9 SING N N 44 0OS CBO H10 SING N N 45 0OS CAP H11 SING N N 46 0OS CAL H12 SING N N 47 0OS CAJ H13 SING N N 48 0OS CAK H14 SING N N 49 0OS CA H16 SING N N 50 0OS CB H17 SING N N 51 0OS CB H18 SING N N 52 0OS CAT H19 SING N N 53 0OS CAT H20 SING N N 54 0OS CAU H21 SING N N 55 0OS CAU H22 SING N N 56 0OS CAZ H23 SING N N 57 0OS CAZ H24 SING N N 58 0OS CAR H27 SING N N 59 0OS CAO H28 SING N N 60 0OS CAS H29 SING N N 61 0OS CBJ O1 SING N N 62 0OS O1 C2 SING N N 63 0OS C2 H26 SING N N 64 0OS C2 H30 SING N N 65 0OS C2 C3 SING N N 66 0OS C3 O2 SING N N 67 0OS O2 H33 SING N N 68 0OS C3 O3 DOUB N N 69 0OS CBL O4 SING N N 70 0OS O4 C4 SING N N 71 0OS C4 H3 SING N N 72 0OS C4 H4 SING N N 73 0OS C4 H15 SING N N 74 0OS CBM O5 SING N N 75 0OS O5 C5 SING N N 76 0OS CAN H1 SING N N 77 0OS C5 H25 SING N N 78 0OS C5 H31 SING N N 79 0OS C5 H32 SING N N 80 # 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 0OS SMILES ACDLabs 12.01 "O=S(=O)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4" 0OS InChI InChI 1.03 "InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1" 0OS InChIKey InChI 1.03 AOMAGJKZRYWVSR-SVBPBHIXSA-N 0OS SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC" 0OS SMILES CACTVS 3.370 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC" 0OS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)CC[C@@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl" 0OS SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl" # 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 0OS "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid" 0OS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[(1S)-1-[(2S)-1-[3,5-bis(chloranyl)phenyl]sulfonylpiperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0OS "Create component" 2012-04-04 RCSB #