data_91K # _chem_comp.id 91K _chem_comp.name "2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 Cl N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-31 _chem_comp.pdbx_modified_date 2017-06-02 _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 498.982 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91K _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 5NKD _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 91K OAW O1 O 0 1 N N N -79.283 -17.778 -0.740 9.514 -1.056 -0.656 OAW 91K 1 91K CAV C1 C 0 1 N N N -78.476 -17.723 0.222 9.459 -1.888 0.218 CAV 91K 2 91K OAX O2 O 0 1 N N N -77.468 -18.453 0.375 10.589 -2.424 0.705 OAX 91K 3 91K CAU C2 C 0 1 N N N -78.736 -16.671 1.319 8.123 -2.320 0.765 CAU 91K 4 91K CAT C3 C 0 1 N N R -80.209 -16.265 1.299 7.008 -1.558 0.047 CAT 91K 5 91K CAY C4 C 0 1 N N N -80.449 -15.037 2.186 6.962 -0.079 0.505 CAY 91K 6 91K CAS C5 C 0 1 N N N -81.071 -17.362 1.914 5.611 -2.065 0.494 CAS 91K 7 91K CAR C6 C 0 1 N N N -81.152 -16.975 3.367 4.706 -0.837 0.260 CAR 91K 8 91K NAQ N1 N 0 1 N N N -81.380 -15.529 3.243 5.574 0.350 0.259 NAQ 91K 9 91K CAP C7 C 0 1 N N N -82.209 -14.664 3.848 5.166 1.620 0.066 CAP 91K 10 91K OAZ O3 O 0 1 N N N -82.143 -13.466 3.538 5.957 2.536 0.179 OAZ 91K 11 91K CAO C8 C 0 1 Y N N -83.120 -15.034 4.860 3.757 1.900 -0.285 CAO 91K 12 91K CBA C9 C 0 1 Y N N -84.500 -15.117 4.580 2.813 0.874 -0.259 CBA 91K 13 91K CAN C10 C 0 1 Y N N -82.693 -15.226 6.167 3.366 3.193 -0.636 CAN 91K 14 91K CAM C11 C 0 1 Y N N -83.639 -15.520 7.139 2.050 3.452 -0.961 CAM 91K 15 91K CAL C12 C 0 1 Y N N -85.009 -15.598 6.856 1.115 2.434 -0.941 CAL 91K 16 91K CAK C13 C 0 1 Y N N -85.461 -15.418 5.547 1.493 1.144 -0.588 CAK 91K 17 91K NAJ N2 N 0 1 N N N -86.753 -15.462 5.128 0.543 0.119 -0.564 NAJ 91K 18 91K CAI C14 C 0 1 Y N N -87.799 -15.953 5.835 -0.789 0.417 -0.365 CAI 91K 19 91K SBB S1 S 0 1 Y N N -87.819 -16.728 7.334 -2.064 -0.717 -0.446 SBB 91K 20 91K NAH N3 N 0 1 Y N N -89.059 -15.888 5.357 -1.250 1.602 -0.083 NAH 91K 21 91K CAG C15 C 0 1 Y N N -90.004 -16.443 6.164 -2.543 1.720 0.077 CAG 91K 22 91K CAF C16 C 0 1 Y N N -89.523 -16.953 7.321 -3.232 0.549 -0.078 CAF 91K 23 91K CAE C17 C 0 1 N N N -90.175 -17.600 8.334 -4.679 0.379 0.042 CAE 91K 24 91K OBC O4 O 0 1 N N N -89.561 -17.852 9.366 -5.385 1.336 0.303 OBC 91K 25 91K NAD N4 N 0 1 N N N -91.469 -17.994 8.185 -5.232 -0.837 -0.137 NAD 91K 26 91K CAC C18 C 0 1 Y N N -92.121 -18.658 9.206 -6.623 -0.980 -0.137 CAC 91K 27 91K CAB C19 C 0 1 Y N N -92.625 -17.946 10.288 -7.381 -0.426 0.889 CAB 91K 28 91K CL1 CL1 CL 0 0 N N N -92.397 -16.222 10.363 -6.601 0.446 2.171 CL1 91K 29 91K CBH C20 C 0 1 Y N N -93.313 -18.599 11.315 -8.755 -0.569 0.885 CBH 91K 30 91K CBG C21 C 0 1 Y N N -93.494 -19.981 11.238 -9.377 -1.264 -0.137 CBG 91K 31 91K CBF C22 C 0 1 Y N N -93.006 -20.697 10.145 -8.626 -1.816 -1.158 CBF 91K 32 91K CBD C23 C 0 1 Y N N -92.317 -20.040 9.132 -7.252 -1.671 -1.164 CBD 91K 33 91K CBE C24 C 0 1 N N N -91.840 -20.783 8.046 -6.435 -2.269 -2.281 CBE 91K 34 91K H1 H1 H 0 1 N N N -77.403 -19.061 -0.352 11.422 -2.112 0.326 H1 91K 35 91K H2 H2 H 0 1 N N N -78.487 -17.097 2.302 7.994 -3.390 0.604 H2 91K 36 91K H3 H3 H 0 1 N N N -78.110 -15.786 1.134 8.081 -2.106 1.832 H3 91K 37 91K H4 H4 H 0 1 N N N -80.533 -16.058 0.268 7.122 -1.629 -1.035 H4 91K 38 91K H5 H5 H 0 1 N N N -79.506 -14.685 2.629 7.201 -0.002 1.566 H5 91K 39 91K H6 H6 H 0 1 N N N -80.909 -14.222 1.608 7.655 0.522 -0.084 H6 91K 40 91K H7 H7 H 0 1 N N N -82.071 -17.379 1.456 5.289 -2.904 -0.124 H7 91K 41 91K H8 H8 H 0 1 N N N -80.596 -18.347 1.796 5.620 -2.342 1.548 H8 91K 42 91K H9 H9 H 0 1 N N N -81.989 -17.477 3.875 4.200 -0.927 -0.701 H9 91K 43 91K H10 H10 H 0 1 N N N -80.215 -17.195 3.899 3.971 -0.760 1.061 H10 91K 44 91K H11 H11 H 0 1 N N N -84.830 -14.939 3.567 3.109 -0.128 0.016 H11 91K 45 91K H12 H12 H 0 1 N N N -81.646 -15.148 6.422 4.093 3.992 -0.653 H12 91K 46 91K H13 H13 H 0 1 N N N -83.307 -15.695 8.152 1.750 4.453 -1.233 H13 91K 47 91K H14 H14 H 0 1 N N N -85.715 -15.797 7.649 0.087 2.642 -1.196 H14 91K 48 91K H15 H15 H 0 1 N N N -86.949 -15.100 4.217 0.820 -0.803 -0.687 H15 91K 49 91K H16 H16 H 0 1 N N N -91.051 -16.474 5.902 -3.023 2.659 0.312 H16 91K 50 91K H17 H17 H 0 1 N N N -91.951 -17.802 7.330 -4.664 -1.613 -0.265 H17 91K 51 91K H18 H18 H 0 1 N N N -93.699 -18.042 12.156 -9.344 -0.139 1.681 H18 91K 52 91K H19 H19 H 0 1 N N N -94.015 -20.499 12.030 -10.451 -1.374 -0.138 H19 91K 53 91K H20 H20 H 0 1 N N N -93.164 -21.764 10.086 -9.114 -2.358 -1.954 H20 91K 54 91K H21 H21 H 0 1 N N N -90.821 -21.136 8.262 -6.148 -3.287 -2.017 H21 91K 55 91K H22 H22 H 0 1 N N N -92.499 -21.647 7.876 -7.027 -2.284 -3.196 H22 91K 56 91K H23 H23 H 0 1 N N N -91.826 -20.150 7.147 -5.539 -1.668 -2.438 H23 91K 57 # 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 91K OAW CAV DOUB N N 1 91K CAV OAX SING N N 2 91K CAV CAU SING N N 3 91K CAT CAU SING N N 4 91K CAT CAS SING N N 5 91K CAT CAY SING N N 6 91K CAS CAR SING N N 7 91K CAY NAQ SING N N 8 91K NAQ CAR SING N N 9 91K NAQ CAP SING N N 10 91K OAZ CAP DOUB N N 11 91K CAP CAO SING N N 12 91K CBA CAO DOUB Y N 13 91K CBA CAK SING Y N 14 91K CAO CAN SING Y N 15 91K NAJ CAK SING N N 16 91K NAJ CAI SING N N 17 91K NAH CAI DOUB Y N 18 91K NAH CAG SING Y N 19 91K CAK CAL DOUB Y N 20 91K CAI SBB SING Y N 21 91K CAG CAF DOUB Y N 22 91K CAN CAM DOUB Y N 23 91K CAL CAM SING Y N 24 91K CAF SBB SING Y N 25 91K CAF CAE SING N N 26 91K CBE CBD SING N N 27 91K NAD CAE SING N N 28 91K NAD CAC SING N N 29 91K CAE OBC DOUB N N 30 91K CBD CAC DOUB Y N 31 91K CBD CBF SING Y N 32 91K CAC CAB SING Y N 33 91K CBF CBG DOUB Y N 34 91K CAB CL1 SING N N 35 91K CAB CBH DOUB Y N 36 91K CBG CBH SING Y N 37 91K OAX H1 SING N N 38 91K CAU H2 SING N N 39 91K CAU H3 SING N N 40 91K CAT H4 SING N N 41 91K CAY H5 SING N N 42 91K CAY H6 SING N N 43 91K CAS H7 SING N N 44 91K CAS H8 SING N N 45 91K CAR H9 SING N N 46 91K CAR H10 SING N N 47 91K CBA H11 SING N N 48 91K CAN H12 SING N N 49 91K CAM H13 SING N N 50 91K CAL H14 SING N N 51 91K NAJ H15 SING N N 52 91K CAG H16 SING N N 53 91K NAD H17 SING N N 54 91K CBH H18 SING N N 55 91K CBG H19 SING N N 56 91K CBF H20 SING N N 57 91K CBE H21 SING N N 58 91K CBE H22 SING N N 59 91K CBE H23 SING N N 60 # 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 91K InChI InChI 1.03 "InChI=1S/C24H23ClN4O4S/c1-14-4-2-7-18(25)21(14)28-22(32)19-12-26-24(34-19)27-17-6-3-5-16(11-17)23(33)29-9-8-15(13-29)10-20(30)31/h2-7,11-12,15H,8-10,13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t15-/m1/s1" 91K InChIKey InChI 1.03 VNOJDMNSDQAVOE-OAHLLOKOSA-N 91K SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(O)=O)nc2" 91K SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH](C4)CC(O)=O)nc2" 91K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(=O)O)Cl" 91K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CCC(C4)CC(=O)O)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 91K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]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 91K "Create component" 2017-03-31 RCSB 91K "Initial release" 2017-06-07 RCSB #