data_Z87 # _chem_comp.id Z87 _chem_comp.name "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2-yl)urea" _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 355.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z87 _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 3LFB _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 Z87 CAA CAA C 0 1 N N N 14.047 -7.905 -19.143 -1.202 4.424 -1.451 CAA Z87 1 Z87 CAB CAB C 0 1 N N N 15.291 -10.073 -19.018 -0.578 4.495 0.967 CAB Z87 2 Z87 CAC CAC C 0 1 N N N 13.824 -9.334 -17.130 -2.980 4.319 0.301 CAC Z87 3 Z87 OAE OAE O 0 1 N N N 18.299 -5.230 -19.201 2.057 0.646 0.011 OAE Z87 4 Z87 CAL CAL C 0 1 Y N N 18.758 -6.153 -13.026 -4.646 -2.138 0.670 CAL Z87 5 Z87 CAM CAM C 0 1 Y N N 18.699 -8.566 -12.852 -2.982 -3.206 -0.684 CAM Z87 6 Z87 CAN CAN C 0 1 Y N N 18.158 -6.227 -14.287 -3.905 -0.972 0.666 CAN Z87 7 Z87 CAO CAO C 0 1 Y N N 18.113 -8.636 -14.114 -2.234 -2.045 -0.687 CAO Z87 8 Z87 CAP CAP C 0 1 Y N N 21.525 -2.399 -20.881 6.196 -0.481 0.059 CAP Z87 9 Z87 CAQ CAQ C 0 1 Y N N 16.908 -7.445 -18.170 -0.257 1.666 -0.020 CAQ Z87 10 Z87 CAU CAU C 0 1 N N N 19.681 -7.246 -10.913 -4.992 -4.527 0.009 CAU Z87 11 Z87 NAV NAV N 0 1 Y N N 22.178 -3.860 -19.256 4.784 -2.212 0.066 NAV Z87 12 Z87 NAW NAW N 0 1 Y N N 16.244 -8.251 -16.258 -2.452 1.564 -0.038 NAW Z87 13 Z87 NAX NAX N 0 1 N N N 18.826 -6.311 -17.299 0.310 -0.726 0.011 NAX Z87 14 Z87 NAY NAY N 0 1 N N N 20.309 -4.873 -18.206 2.501 -1.530 0.039 NAY Z87 15 Z87 SBA SBA S 0 1 Y N N 20.073 -3.017 -20.240 4.596 0.256 0.037 SBA Z87 16 Z87 CBC CBC C 0 1 N N N 19.101 -5.456 -18.291 1.638 -0.496 0.020 CBC Z87 17 Z87 CBE CBE C 0 1 Y N N 19.030 -7.321 -12.305 -4.184 -3.255 -0.002 CBE Z87 18 Z87 CBF CBF C 0 1 Y N N 22.540 -2.981 -20.218 6.040 -1.806 0.072 CBF Z87 19 Z87 CBG CBG C 0 1 Y N N 17.838 -7.469 -14.837 -2.696 -0.922 -0.013 CBG Z87 20 Z87 CBH CBH C 0 1 Y N N 15.980 -8.183 -17.559 -1.446 2.401 -0.038 CBH Z87 21 Z87 CBI CBI C 0 1 Y N N 17.718 -7.059 -17.182 -0.584 0.344 -0.009 CBI Z87 22 Z87 CBJ CBJ C 0 1 Y N N 20.852 -4.022 -19.102 3.871 -1.292 0.048 CBJ Z87 23 Z87 NBK NBK N 0 1 Y N N 17.270 -7.592 -16.045 -1.942 0.259 -0.019 NBK Z87 24 Z87 CBL CBL C 0 1 N N N 14.785 -8.871 -18.220 -1.551 3.904 -0.055 CBL Z87 25 Z87 HAA HAA H 0 1 N N N 13.687 -7.044 -18.561 -0.184 4.128 -1.705 HAA Z87 26 Z87 HAAA HAAA H 0 0 N N N 14.731 -7.555 -19.930 -1.895 4.003 -2.180 HAAA Z87 27 Z87 HAAB HAAB H 0 0 N N N 13.191 -8.420 -19.604 -1.278 5.511 -1.463 HAAB Z87 28 Z87 HAB HAB H 0 1 N N N 15.821 -10.763 -18.345 -0.655 5.582 0.955 HAB Z87 29 Z87 HABA HABA H 0 0 N N N 14.438 -10.593 -19.478 -0.827 4.124 1.962 HABA Z87 30 Z87 HABB HABB H 0 0 N N N 15.978 -9.728 -19.805 0.440 4.199 0.713 HABB Z87 31 Z87 HAC HAC H 0 1 N N N 14.342 -10.032 -16.456 -3.673 3.898 -0.427 HAC Z87 32 Z87 HACA HACA H 0 0 N N N 13.473 -8.463 -16.557 -3.229 3.949 1.296 HACA Z87 33 Z87 HACB HACB H 0 0 N N N 12.963 -9.841 -17.591 -3.056 5.406 0.289 HACB Z87 34 Z87 HAL HAL H 0 1 N N N 19.012 -5.191 -12.607 -5.585 -2.179 1.202 HAL Z87 35 Z87 HAM HAM H 0 1 N N N 18.897 -9.471 -12.297 -2.624 -4.080 -1.208 HAM Z87 36 Z87 HAN HAN H 0 1 N N N 17.942 -5.322 -14.836 -4.267 -0.100 1.191 HAN Z87 37 Z87 HAO HAO H 0 1 N N N 17.869 -9.599 -14.538 -1.296 -2.008 -1.220 HAO Z87 38 Z87 HAP HAP H 0 1 N N N 21.614 -1.672 -21.675 7.138 0.047 0.057 HAP Z87 39 Z87 HAQ HAQ H 0 1 N N N 16.986 -7.213 -19.222 0.743 2.073 -0.020 HAQ Z87 40 Z87 HAU HAU H 0 1 N N N 18.897 -7.174 -10.145 -5.680 -4.528 -0.836 HAU Z87 41 Z87 HAUA HAUA H 0 0 N N N 20.281 -8.151 -10.740 -4.322 -5.383 -0.067 HAUA Z87 42 Z87 HAUB HAUB H 0 0 N N N 20.330 -6.359 -10.859 -5.558 -4.590 0.938 HAUB Z87 43 Z87 HNAX HNAX H 0 0 N N N 19.511 -6.401 -16.576 -0.024 -1.637 0.018 HNAX Z87 44 Z87 HNAY HNAY H 0 0 N N N 20.859 -5.091 -17.400 2.167 -2.441 0.046 HNAY Z87 45 Z87 HBF HBF H 0 1 N N N 23.574 -2.761 -20.439 6.875 -2.492 0.087 HBF Z87 46 # # 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 Z87 CAA CBL SING N N 1 Z87 CAA HAA SING N N 2 Z87 CAA HAAA SING N N 3 Z87 CAA HAAB SING N N 4 Z87 CAB CBL SING N N 5 Z87 CAB HAB SING N N 6 Z87 CAB HABA SING N N 7 Z87 CAB HABB SING N N 8 Z87 CBL CAC SING N N 9 Z87 CAC HAC SING N N 10 Z87 CAC HACA SING N N 11 Z87 CAC HACB SING N N 12 Z87 OAE CBC DOUB N N 13 Z87 CAN CAL DOUB Y N 14 Z87 CAL CBE SING Y N 15 Z87 CAL HAL SING N N 16 Z87 CAO CAM SING Y N 17 Z87 CAM CBE DOUB Y N 18 Z87 CAM HAM SING N N 19 Z87 CBG CAN SING Y N 20 Z87 CAN HAN SING N N 21 Z87 CBG CAO DOUB Y N 22 Z87 CAO HAO SING N N 23 Z87 CAP SBA SING Y N 24 Z87 CAP CBF DOUB Y N 25 Z87 CAP HAP SING N N 26 Z87 CAQ CBH SING Y N 27 Z87 CAQ CBI DOUB Y N 28 Z87 CAQ HAQ SING N N 29 Z87 CBE CAU SING N N 30 Z87 CAU HAU SING N N 31 Z87 CAU HAUA SING N N 32 Z87 CAU HAUB SING N N 33 Z87 CBF NAV SING Y N 34 Z87 NAV CBJ DOUB Y N 35 Z87 CBH NAW DOUB Y N 36 Z87 NAW NBK SING Y N 37 Z87 CBC NAX SING N N 38 Z87 NAX CBI SING N N 39 Z87 NAX HNAX SING N N 40 Z87 CBJ NAY SING N N 41 Z87 CBC NAY SING N N 42 Z87 NAY HNAY SING N N 43 Z87 SBA CBJ SING Y N 44 Z87 CBF HBF SING N N 45 Z87 NBK CBG SING Y N 46 Z87 CBL CBH SING N N 47 Z87 CBI NBK SING Y N 48 # # 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 Z87 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C" Z87 SMILES CACTVS 3.352 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C" Z87 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nccs3" Z87 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nccs3" Z87 InChI InChI 1.03 "InChI=1S/C18H21N5OS/c1-12-5-7-13(8-6-12)23-15(11-14(22-23)18(2,3)4)20-16(24)21-17-19-9-10-25-17/h5-11H,1-4H3,(H2,19,20,21,24)" Z87 InChIKey InChI 1.03 YHFISDMDEBLKPE-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id Z87 _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 "1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(1,3-thiazol-2-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z87 "Create component" 2010-01-24 RCSB Z87 "Modify aromatic_flag" 2011-06-04 RCSB Z87 "Modify descriptor" 2011-06-04 RCSB Z87 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z87 _pdbx_chem_comp_synonyms.name "1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2-yl)urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##