data_Z83 # _chem_comp.id Z83 _chem_comp.name "(4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 399.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z83 _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 3LFF _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 Z83 CAA CAA C 0 1 N N N 15.163 -9.934 -19.363 -1.157 4.721 1.605 CAA Z83 1 Z83 CAB CAB C 0 1 N N N 13.715 -9.129 -17.493 -1.945 4.684 -0.766 CAB Z83 2 Z83 CAC CAC C 0 1 N N N 13.978 -7.738 -19.566 0.408 5.339 -0.242 CAC Z83 3 Z83 OAD OAD O 0 1 N N N 18.251 -6.056 -9.482 7.536 -2.631 0.489 OAD Z83 4 Z83 OAE OAE O 0 1 N N N 18.221 -4.893 -19.478 -2.984 0.109 0.048 OAE Z83 5 Z83 OAF OAF O 0 1 N N N 17.343 -7.996 -10.082 6.135 -1.098 1.243 OAF Z83 6 Z83 CAG CAG C 0 1 Y N N 22.133 -2.356 -20.438 -5.848 -3.590 0.020 CAG Z83 7 Z83 CAH CAH C 0 1 Y N N 21.093 -2.095 -21.246 -6.456 -2.409 0.142 CAH Z83 8 Z83 CAI CAI C 0 1 Y N N 18.586 -6.132 -13.293 4.200 -0.082 -1.164 CAI Z83 9 Z83 CAJ CAJ C 0 1 Y N N 18.441 -8.527 -13.189 3.123 -1.735 0.197 CAJ Z83 10 Z83 CAK CAK C 0 1 Y N N 18.064 -6.154 -14.588 3.100 0.744 -1.036 CAK Z83 11 Z83 CAL CAL C 0 1 Y N N 17.926 -8.546 -14.483 2.018 -0.916 0.323 CAL Z83 12 Z83 CAM CAM C 0 1 Y N N 16.844 -7.259 -18.557 -1.179 1.880 0.031 CAM Z83 13 Z83 CAN CAN C 0 1 N N N 19.347 -7.315 -11.168 5.409 -2.222 -0.696 CAN Z83 14 Z83 NAO NAO N 0 1 Y N N 21.919 -3.258 -19.456 -4.532 -3.524 -0.069 NAO Z83 15 Z83 NAP NAP N 0 1 Y N N 16.187 -8.091 -16.653 0.907 2.562 -0.075 NAP Z83 16 Z83 NAQ NAQ N 0 1 N N N 18.802 -6.155 -17.685 -0.872 -0.553 -0.143 NAQ Z83 17 Z83 NAR NAR N 0 1 N N N 20.256 -4.669 -18.559 -2.638 -2.079 -0.113 NAR Z83 18 Z83 SAS SAS S 0 1 Y N N 19.809 -3.061 -20.699 -5.219 -1.155 0.138 SAS Z83 19 Z83 CAT CAT C 0 1 N N N 18.215 -7.102 -10.160 6.386 -1.942 0.416 CAT Z83 20 Z83 CAU CAU C 0 1 N N N 19.047 -5.238 -18.630 -2.194 -0.808 -0.065 CAU Z83 21 Z83 CAV CAV C 0 1 Y N N 18.776 -7.320 -12.595 4.210 -1.321 -0.550 CAV Z83 22 Z83 CAW CAW C 0 1 Y N N 17.742 -7.366 -15.196 2.004 0.329 -0.292 CAW Z83 23 Z83 CAX CAX C 0 1 Y N N 15.908 -8.004 -17.953 -0.326 2.987 0.039 CAX Z83 24 Z83 CAY CAY C 0 1 Y N N 17.671 -6.893 -17.567 -0.412 0.762 -0.093 CAY Z83 25 Z83 CAZ CAZ C 0 1 Y N N 20.676 -3.750 -19.427 -4.001 -2.342 -0.033 CAZ Z83 26 Z83 NBA NBA N 0 1 Y N N 17.221 -7.444 -16.432 0.887 1.164 -0.160 NBA Z83 27 Z83 CBB CBB C 0 1 N N N 14.685 -8.691 -18.599 -0.753 4.427 0.158 CBB Z83 28 Z83 HAA HAA H 0 1 N N N 15.859 -9.631 -20.159 -1.466 5.763 1.691 HAA Z83 29 Z83 HAAA HAAA H 0 0 N N N 15.675 -10.617 -18.669 -1.985 4.072 1.890 HAAA Z83 30 Z83 HAAB HAAB H 0 0 N N N 14.297 -10.445 -19.809 -0.308 4.539 2.263 HAAB Z83 31 Z83 HAB HAB H 0 1 N N N 13.366 -8.245 -16.939 -2.254 5.726 -0.680 HAB Z83 32 Z83 HABA HABA H 0 0 N N N 12.853 -9.643 -17.944 -1.657 4.475 -1.796 HABA Z83 33 Z83 HABB HABB H 0 0 N N N 14.230 -9.814 -16.803 -2.773 4.035 -0.481 HABB Z83 34 Z83 HAC HAC H 0 1 N N N 13.635 -6.847 -19.019 1.258 5.156 0.417 HAC Z83 35 Z83 HACA HACA H 0 0 N N N 14.678 -7.435 -20.359 0.696 5.130 -1.272 HACA Z83 36 Z83 HACB HACB H 0 0 N N N 13.113 -8.247 -20.016 0.099 6.381 -0.156 HACB Z83 37 Z83 HOAD HOAD H 0 0 N N N 17.509 -6.037 -8.889 8.131 -2.417 1.220 HOAD Z83 38 Z83 HAG HAG H 0 1 N N N 23.089 -1.871 -20.566 -6.388 -4.525 0.001 HAG Z83 39 Z83 HAH HAH H 0 1 N N N 21.077 -1.407 -22.078 -7.521 -2.250 0.228 HAH Z83 40 Z83 HAI HAI H 0 1 N N N 18.843 -5.190 -12.832 5.050 0.239 -1.747 HAI Z83 41 Z83 HAJ HAJ H 0 1 N N N 18.579 -9.452 -12.649 3.134 -2.704 0.675 HAJ Z83 42 Z83 HAK HAK H 0 1 N N N 17.909 -5.227 -15.121 3.092 1.712 -1.515 HAK Z83 43 Z83 HAL HAL H 0 1 N N N 17.666 -9.490 -14.939 1.169 -1.241 0.907 HAL Z83 44 Z83 HAM HAM H 0 1 N N N 16.916 -7.010 -19.605 -2.256 1.906 0.113 HAM Z83 45 Z83 HAN HAN H 0 1 N N N 19.838 -8.279 -10.968 5.890 -2.035 -1.657 HAN Z83 46 Z83 HANA HANA H 0 0 N N N 20.081 -6.501 -11.071 5.090 -3.263 -0.646 HANA Z83 47 Z83 HNAQ HNAQ H 0 0 N N N 19.518 -6.309 -17.005 -0.242 -1.285 -0.233 HNAQ Z83 48 Z83 HNAR HNAR H 0 0 N N N 20.872 -4.946 -17.821 -2.008 -2.811 -0.203 HNAR Z83 49 # # 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 Z83 CAA CBB SING N N 1 Z83 CAA HAA SING N N 2 Z83 CAA HAAA SING N N 3 Z83 CAA HAAB SING N N 4 Z83 CBB CAB SING N N 5 Z83 CAB HAB SING N N 6 Z83 CAB HABA SING N N 7 Z83 CAB HABB SING N N 8 Z83 CAC CBB SING N N 9 Z83 CAC HAC SING N N 10 Z83 CAC HACA SING N N 11 Z83 CAC HACB SING N N 12 Z83 CAT OAD SING N N 13 Z83 OAD HOAD SING N N 14 Z83 OAE CAU DOUB N N 15 Z83 CAT OAF DOUB N N 16 Z83 CAH CAG DOUB Y N 17 Z83 CAG NAO SING Y N 18 Z83 CAG HAG SING N N 19 Z83 CAH SAS SING Y N 20 Z83 CAH HAH SING N N 21 Z83 CAK CAI DOUB Y N 22 Z83 CAI CAV SING Y N 23 Z83 CAI HAI SING N N 24 Z83 CAL CAJ SING Y N 25 Z83 CAJ CAV DOUB Y N 26 Z83 CAJ HAJ SING N N 27 Z83 CAW CAK SING Y N 28 Z83 CAK HAK SING N N 29 Z83 CAW CAL DOUB Y N 30 Z83 CAL HAL SING N N 31 Z83 CAM CAX SING Y N 32 Z83 CAM CAY DOUB Y N 33 Z83 CAM HAM SING N N 34 Z83 CAV CAN SING N N 35 Z83 CAN CAT SING N N 36 Z83 CAN HAN SING N N 37 Z83 CAN HANA SING N N 38 Z83 NAO CAZ DOUB Y N 39 Z83 CAX NAP DOUB Y N 40 Z83 NAP NBA SING Y N 41 Z83 CAU NAQ SING N N 42 Z83 NAQ CAY SING N N 43 Z83 NAQ HNAQ SING N N 44 Z83 CAZ NAR SING N N 45 Z83 CAU NAR SING N N 46 Z83 NAR HNAR SING N N 47 Z83 SAS CAZ SING Y N 48 Z83 NBA CAW SING Y N 49 Z83 CBB CAX SING N N 50 Z83 CAY NBA SING Y N 51 # # 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 Z83 SMILES_CANONICAL CACTVS 3.352 "CC(C)(C)c1cc(NC(=O)Nc2sccn2)n(n1)c3ccc(CC(O)=O)cc3" Z83 SMILES CACTVS 3.352 "CC(C)(C)c1cc(NC(=O)Nc2sccn2)n(n1)c3ccc(CC(O)=O)cc3" Z83 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(n(n1)c2ccc(cc2)CC(=O)O)NC(=O)Nc3nccs3" Z83 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(n(n1)c2ccc(cc2)CC(=O)O)NC(=O)Nc3nccs3" Z83 InChI InChI 1.03 "InChI=1S/C19H21N5O3S/c1-19(2,3)14-11-15(21-17(27)22-18-20-8-9-28-18)24(23-14)13-6-4-12(5-7-13)10-16(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,20,21,22,27)" Z83 InChIKey InChI 1.03 RBPOVRMRESQJOZ-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id Z83 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]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 Z83 "Create component" 2010-01-24 RCSB Z83 "Modify aromatic_flag" 2011-06-04 RCSB Z83 "Modify descriptor" 2011-06-04 RCSB Z83 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z83 _pdbx_chem_comp_synonyms.name "2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##