data_1AW # _chem_comp.id 1AW _chem_comp.name "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-05 _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 349.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AW _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 3F3U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 1AW CBB CBB C 0 1 Y N N -11.374 38.131 -3.444 4.545 -0.165 0.540 CBB 1AW 1 1AW CBA CBA C 0 1 Y N N -12.179 37.094 -3.909 5.878 -0.499 0.406 CBA 1AW 2 1AW CAN CAN C 0 1 Y N N -11.759 36.297 -4.971 6.741 0.348 -0.266 CAN 1AW 3 1AW CAI CAI C 0 1 Y N N -10.524 36.553 -5.569 6.272 1.532 -0.805 CAI 1AW 4 1AW CAL CAL C 0 1 Y N N -9.709 37.594 -5.100 4.939 1.872 -0.674 CAL 1AW 5 1AW CAX CAX C 0 1 Y N N -10.137 38.403 -4.035 4.069 1.020 -0.005 CAX 1AW 6 1AW NAS NAS N 0 1 N N N -9.402 39.419 -3.527 2.719 1.362 0.129 NAS 1AW 7 1AW CAU CAU C 0 1 N N N -8.272 39.968 -4.005 1.774 0.401 0.095 CAU 1AW 8 1AW OAE OAE O 0 1 N N N -7.742 39.581 -5.051 2.099 -0.769 0.033 OAE 1AW 9 1AW NAT NAT N 0 1 N N N -7.770 40.986 -3.276 0.470 0.738 0.130 NAT 1AW 10 1AW CAZ CAZ C 0 1 Y N N -6.607 41.646 -3.545 -0.508 -0.256 0.095 CAZ 1AW 11 1AW CAQ CAQ C 0 1 Y N N -5.925 41.735 -4.698 -0.290 -1.599 0.032 CAQ 1AW 12 1AW CAY CAY C 0 1 Y N N -4.823 42.449 -4.405 -1.534 -2.235 0.016 CAY 1AW 13 1AW CBD CBD C 0 1 N N N -3.674 42.836 -5.413 -1.761 -3.723 -0.049 CBD 1AW 14 1AW CAB CAB C 0 1 N N N -4.206 43.301 -6.778 -0.840 -4.334 -1.107 CAB 1AW 15 1AW CAC CAC C 0 1 N N N -2.792 43.929 -4.787 -1.455 -4.346 1.315 CAC 1AW 16 1AW CAA CAA C 0 1 N N N -2.803 41.587 -5.667 -3.219 -4.001 -0.421 CAA 1AW 17 1AW NAR NAR N 0 1 Y N N -4.842 42.748 -3.094 -2.469 -1.320 0.067 NAR 1AW 18 1AW NBC NBC N 0 1 Y N N -5.880 42.275 -2.609 -1.855 -0.063 0.123 NBC 1AW 19 1AW CAW CAW C 0 1 Y N N -6.244 42.360 -1.326 -2.510 1.174 0.194 CAW 1AW 20 1AW CAP CAP C 0 1 Y N N -5.834 41.349 -0.450 -3.717 1.359 -0.465 CAP 1AW 21 1AW CAK CAK C 0 1 Y N N -7.027 43.418 -0.860 -1.955 2.214 0.929 CAK 1AW 22 1AW CAH CAH C 0 1 Y N N -7.384 43.461 0.487 -2.600 3.434 0.999 CAH 1AW 23 1AW CAJ CAJ C 0 1 Y N N -6.967 42.453 1.361 -3.799 3.623 0.340 CAJ 1AW 24 1AW CAV CAV C 0 1 Y N N -6.192 41.396 0.895 -4.363 2.585 -0.392 CAV 1AW 25 1AW NAD NAD N 0 1 N N N -5.788 40.438 1.721 -5.578 2.775 -1.054 NAD 1AW 26 1AW HBB HBB H 0 1 N N N -11.711 38.734 -2.614 3.872 -0.827 1.064 HBB 1AW 27 1AW HBA HBA H 0 1 N N N -13.135 36.907 -3.443 6.247 -1.423 0.826 HBA 1AW 28 1AW HAN HAN H 0 1 N N N -12.382 35.490 -5.328 7.783 0.084 -0.369 HAN 1AW 29 1AW HAI HAI H 0 1 N N N -10.194 35.945 -6.399 6.948 2.191 -1.329 HAI 1AW 30 1AW HAL HAL H 0 1 N N N -8.749 37.774 -5.560 4.574 2.797 -1.095 HAL 1AW 31 1AW HNAS HNAS H 0 0 N N N -9.748 39.817 -2.677 2.463 2.290 0.246 HNAS 1AW 32 1AW HNAT HNAT H 0 0 N N N -8.292 41.280 -2.475 0.211 1.671 0.179 HNAT 1AW 33 1AW HAQ HAQ H 0 1 N N N -6.202 41.322 -5.656 0.674 -2.085 -0.001 HAQ 1AW 34 1AW HAB HAB H 0 1 N N N -5.299 43.412 -6.728 0.199 -4.136 -0.842 HAB 1AW 35 1AW HABA HABA H 0 0 N N N -3.751 44.268 -7.039 -1.004 -5.411 -1.154 HABA 1AW 36 1AW HABB HABB H 0 0 N N N -3.948 42.556 -7.545 -1.058 -3.891 -2.079 HABB 1AW 37 1AW HAC HAC H 0 1 N N N -2.581 43.675 -3.738 -2.111 -3.911 2.068 HAC 1AW 38 1AW HACA HACA H 0 0 N N N -1.846 44.000 -5.344 -1.619 -5.422 1.268 HACA 1AW 39 1AW HACB HACB H 0 0 N N N -3.318 44.894 -4.832 -0.416 -4.148 1.579 HACB 1AW 40 1AW HAA HAA H 0 1 N N N -2.596 41.497 -6.744 -3.437 -3.558 -1.392 HAA 1AW 41 1AW HAAA HAAA H 0 0 N N N -1.855 41.684 -5.118 -3.383 -5.078 -0.468 HAAA 1AW 42 1AW HAAB HAAB H 0 0 N N N -3.338 40.691 -5.320 -3.875 -3.566 0.333 HAAB 1AW 43 1AW HAP HAP H 0 1 N N N -5.237 40.528 -0.819 -4.152 0.551 -1.034 HAP 1AW 44 1AW HAK HAK H 0 1 N N N -7.353 44.195 -1.536 -1.018 2.069 1.445 HAK 1AW 45 1AW HAH HAH H 0 1 N N N -7.986 44.278 0.857 -2.166 4.240 1.572 HAH 1AW 46 1AW HAJ HAJ H 0 1 N N N -7.248 42.495 2.403 -4.301 4.578 0.398 HAJ 1AW 47 1AW HNAD HNAD H 0 0 N N N -5.686 39.582 1.215 -5.971 2.050 -1.564 HNAD 1AW 48 1AW HNAA HNAA H 0 0 N N N -4.909 40.694 2.123 -6.029 3.633 -1.002 HNAA 1AW 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 1AW CAX CBB DOUB Y N 1 1AW CBA CBB SING Y N 2 1AW CBB HBB SING N N 3 1AW CAN CBA DOUB Y N 4 1AW CBA HBA SING N N 5 1AW CAI CAN SING Y N 6 1AW CAN HAN SING N N 7 1AW CAI CAL DOUB Y N 8 1AW CAI HAI SING N N 9 1AW CAL CAX SING Y N 10 1AW CAL HAL SING N N 11 1AW CAX NAS SING N N 12 1AW CAU NAS SING N N 13 1AW NAS HNAS SING N N 14 1AW OAE CAU DOUB N N 15 1AW CAU NAT SING N N 16 1AW CAZ NAT SING N N 17 1AW NAT HNAT SING N N 18 1AW CAQ CAZ DOUB Y N 19 1AW CAZ NBC SING Y N 20 1AW CAQ CAY SING Y N 21 1AW CAQ HAQ SING N N 22 1AW CBD CAY SING N N 23 1AW CAY NAR DOUB Y N 24 1AW CAB CBD SING N N 25 1AW CAA CBD SING N N 26 1AW CBD CAC SING N N 27 1AW CAB HAB SING N N 28 1AW CAB HABA SING N N 29 1AW CAB HABB SING N N 30 1AW CAC HAC SING N N 31 1AW CAC HACA SING N N 32 1AW CAC HACB SING N N 33 1AW CAA HAA SING N N 34 1AW CAA HAAA SING N N 35 1AW CAA HAAB SING N N 36 1AW NAR NBC SING Y N 37 1AW NBC CAW SING Y N 38 1AW CAW CAK DOUB Y N 39 1AW CAW CAP SING Y N 40 1AW CAP CAV DOUB Y N 41 1AW CAP HAP SING N N 42 1AW CAK CAH SING Y N 43 1AW CAK HAK SING N N 44 1AW CAH CAJ DOUB Y N 45 1AW CAH HAH SING N N 46 1AW CAV CAJ SING Y N 47 1AW CAJ HAJ SING N N 48 1AW CAV NAD SING N N 49 1AW NAD HNAD SING N N 50 1AW NAD HNAA SING N 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 1AW SMILES ACDLabs 10.04 "O=C(Nc1ccccc1)Nc3cc(nn3c2cc(ccc2)N)C(C)(C)C" 1AW SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3" 1AW SMILES CACTVS 3.341 "CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3" 1AW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3" 1AW SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3" 1AW InChI InChI 1.03 "InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)" 1AW InChIKey InChI 1.03 DHNYNLNKNQJSHF-UHFFFAOYSA-N # # 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 1AW "SYSTEMATIC NAME" ACDLabs 10.04 "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea" 1AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-phenyl-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 1AW "Create component" 2008-11-05 PDBJ 1AW "Modify aromatic_flag" 2011-06-04 RCSB 1AW "Modify descriptor" 2011-06-04 RCSB 1AW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1AW _pdbx_chem_comp_synonyms.name "1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##