data_1AU # _chem_comp.id 1AU _chem_comp.name "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 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-naphthalen-1-yl-urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 399.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AU _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 3F3T _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 1AU CBB CBB C 0 1 Y N N -11.955 39.461 -3.958 4.514 -0.473 0.010 CBB 1AU 1 1AU CAO CAO C 0 1 Y N N -12.454 40.485 -3.145 4.512 -1.754 -0.563 CAO 1AU 2 1AU CAG CAG C 0 1 Y N N -13.790 40.498 -2.721 5.691 -2.331 -0.927 CAG 1AU 3 1AU CAF CAF C 0 1 Y N N -14.646 39.470 -3.111 6.902 -1.667 -0.740 CAF 1AU 4 1AU CAM CAM C 0 1 Y N N -14.157 38.437 -3.922 6.941 -0.424 -0.188 CAM 1AU 5 1AU CBA CBA C 0 1 Y N N -12.823 38.428 -4.345 5.744 0.203 0.200 CBA 1AU 6 1AU CAN CAN C 0 1 Y N N -12.365 37.395 -5.152 5.747 1.486 0.773 CAN 1AU 7 1AU CAI CAI C 0 1 Y N N -11.044 37.389 -5.581 4.573 2.070 1.140 CAI 1AU 8 1AU CAL CAL C 0 1 Y N N -10.174 38.413 -5.202 3.358 1.416 0.958 CAL 1AU 9 1AU CAX CAX C 0 1 Y N N -10.617 39.467 -4.401 3.312 0.159 0.394 CAX 1AU 10 1AU NAS NAS N 0 1 N N N -9.780 40.452 -4.015 2.088 -0.489 0.216 NAS 1AU 11 1AU CAU CAU C 0 1 N N N -8.531 40.702 -4.463 0.954 0.232 0.106 CAU 1AU 12 1AU OAE OAE O 0 1 N N N -7.970 40.051 -5.355 1.007 1.446 0.060 OAE 1AU 13 1AU NAT NAT N 0 1 N N N -7.930 41.751 -3.897 -0.239 -0.393 0.048 NAT 1AU 14 1AU CAZ CAZ C 0 1 Y N N -6.656 42.079 -4.228 -1.412 0.352 -0.065 CAZ 1AU 15 1AU CAQ CAQ C 0 1 Y N N -6.059 42.200 -5.427 -1.501 1.709 -0.133 CAQ 1AU 16 1AU CAY CAY C 0 1 Y N N -4.780 42.492 -5.134 -2.853 2.045 -0.240 CAY 1AU 17 1AU CBD CBD C 0 1 N N N -3.584 42.753 -6.116 -3.407 3.443 -0.342 CBD 1AU 18 1AU CAB CAB C 0 1 N N N -2.891 41.416 -6.444 -4.912 3.416 -0.067 CAB 1AU 19 1AU CAC CAC C 0 1 N N N -4.033 43.443 -7.421 -2.717 4.341 0.687 CAC 1AU 20 1AU CAA CAA C 0 1 N N N -2.565 43.661 -5.420 -3.155 3.991 -1.748 CAA 1AU 21 1AU NAR NAR N 0 1 Y N N -4.643 42.521 -3.809 -3.557 0.942 -0.237 NAR 1AU 22 1AU NBC NBC N 0 1 Y N N -5.731 42.264 -3.284 -2.677 -0.144 -0.134 NBC 1AU 23 1AU CAW CAW C 0 1 Y N N -5.965 42.221 -1.965 -3.037 -1.498 -0.104 CAW 1AU 24 1AU CAP CAP C 0 1 Y N N -5.760 41.063 -1.188 -4.215 -1.890 0.516 CAP 1AU 25 1AU CAK CAK C 0 1 Y N N -6.436 43.387 -1.370 -2.217 -2.448 -0.699 CAK 1AU 26 1AU CAH CAH C 0 1 Y N N -6.706 43.416 0.000 -2.571 -3.783 -0.670 CAH 1AU 27 1AU CAJ CAJ C 0 1 Y N N -6.497 42.279 0.781 -3.740 -4.178 -0.049 CAJ 1AU 28 1AU CAV CAV C 0 1 Y N N -6.024 41.091 0.208 -4.567 -3.232 0.544 CAV 1AU 29 1AU NAD NAD N 0 1 N N N -5.838 40.022 1.024 -5.752 -3.631 1.166 NAD 1AU 30 1AU HAO HAO H 0 1 N N N -11.795 41.283 -2.837 3.581 -2.280 -0.714 HAO 1AU 31 1AU HAG HAG H 0 1 N N N -14.154 41.300 -2.096 5.687 -3.317 -1.367 HAG 1AU 32 1AU HAF HAF H 0 1 N N N -15.678 39.469 -2.791 7.823 -2.146 -1.038 HAF 1AU 33 1AU HAM HAM H 0 1 N N N -14.818 37.638 -4.224 7.887 0.078 -0.048 HAM 1AU 34 1AU HAN HAN H 0 1 N N N -13.034 36.599 -5.445 6.680 2.009 0.923 HAN 1AU 35 1AU HAI HAI H 0 1 N N N -10.688 36.588 -6.211 4.584 3.056 1.579 HAI 1AU 36 1AU HAL HAL H 0 1 N N N -9.146 38.389 -5.532 2.441 1.900 1.258 HAL 1AU 37 1AU HNAS HNAS H 0 0 N N N -10.127 41.072 -3.312 2.053 -1.457 0.171 HNAS 1AU 38 1AU HNAT HNAT H 0 0 N N N -8.424 42.300 -3.223 -0.281 -1.362 0.085 HNAT 1AU 39 1AU HAQ HAQ H 0 1 N N N -6.506 42.088 -6.404 -0.673 2.402 -0.108 HAQ 1AU 40 1AU HAB HAB H 0 1 N N N -2.726 41.345 -7.529 -5.092 3.026 0.934 HAB 1AU 41 1AU HABA HABA H 0 0 N N N -1.924 41.367 -5.922 -5.313 4.427 -0.141 HABA 1AU 42 1AU HABB HABB H 0 0 N N N -3.529 40.582 -6.115 -5.404 2.776 -0.800 HABB 1AU 43 1AU HAC HAC H 0 1 N N N -4.140 44.524 -7.247 -1.645 4.360 0.492 HAC 1AU 44 1AU HACA HACA H 0 0 N N N -3.280 43.271 -8.204 -3.118 5.352 0.613 HACA 1AU 45 1AU HACB HACB H 0 0 N N N -4.999 43.026 -7.742 -2.897 3.951 1.689 HACB 1AU 46 1AU HAA HAA H 0 1 N N N -1.736 43.879 -6.109 -3.646 3.351 -2.480 HAA 1AU 47 1AU HAAA HAAA H 0 0 N N N -3.053 44.602 -5.126 -3.556 5.002 -1.821 HAAA 1AU 48 1AU HAAB HAAB H 0 0 N N N -2.174 43.155 -4.525 -2.083 4.010 -1.943 HAAB 1AU 49 1AU HAP HAP H 0 1 N N N -5.403 40.156 -1.653 -4.856 -1.152 0.976 HAP 1AU 50 1AU HAK HAK H 0 1 N N N -6.593 44.272 -1.969 -1.303 -2.142 -1.186 HAK 1AU 51 1AU HAH HAH H 0 1 N N N -7.078 44.322 0.456 -1.932 -4.520 -1.134 HAH 1AU 52 1AU HAJ HAJ H 0 1 N N N -6.702 42.315 1.841 -4.013 -5.223 -0.027 HAJ 1AU 53 1AU HNAD HNAD H 0 0 N N N -5.792 39.187 0.475 -6.329 -2.969 1.579 HNAD 1AU 54 1AU HNAA HNAA H 0 0 N N N -4.984 40.135 1.531 -5.998 -4.569 1.185 HNAA 1AU 55 # # 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 1AU CAX CBB DOUB Y N 1 1AU CBA CBB SING Y N 2 1AU CBB CAO SING Y N 3 1AU CAO CAG DOUB Y N 4 1AU CAO HAO SING N N 5 1AU CAF CAG SING Y N 6 1AU CAG HAG SING N N 7 1AU CAM CAF DOUB Y N 8 1AU CAF HAF SING N N 9 1AU CBA CAM SING Y N 10 1AU CAM HAM SING N N 11 1AU CAN CBA DOUB Y N 12 1AU CAI CAN SING Y N 13 1AU CAN HAN SING N N 14 1AU CAI CAL DOUB Y N 15 1AU CAI HAI SING N N 16 1AU CAL CAX SING Y N 17 1AU CAL HAL SING N N 18 1AU CAX NAS SING N N 19 1AU CAU NAS SING N N 20 1AU NAS HNAS SING N N 21 1AU OAE CAU DOUB N N 22 1AU CAU NAT SING N N 23 1AU CAZ NAT SING N N 24 1AU NAT HNAT SING N N 25 1AU CAQ CAZ DOUB Y N 26 1AU CAZ NBC SING Y N 27 1AU CAQ CAY SING Y N 28 1AU CAQ HAQ SING N N 29 1AU CBD CAY SING N N 30 1AU CAY NAR DOUB Y N 31 1AU CAC CBD SING N N 32 1AU CAB CBD SING N N 33 1AU CBD CAA SING N N 34 1AU CAB HAB SING N N 35 1AU CAB HABA SING N N 36 1AU CAB HABB SING N N 37 1AU CAC HAC SING N N 38 1AU CAC HACA SING N N 39 1AU CAC HACB SING N N 40 1AU CAA HAA SING N N 41 1AU CAA HAAA SING N N 42 1AU CAA HAAB SING N N 43 1AU NAR NBC SING Y N 44 1AU NBC CAW SING Y N 45 1AU CAW CAK DOUB Y N 46 1AU CAW CAP SING Y N 47 1AU CAP CAV DOUB Y N 48 1AU CAP HAP SING N N 49 1AU CAK CAH SING Y N 50 1AU CAK HAK SING N N 51 1AU CAH CAJ DOUB Y N 52 1AU CAH HAH SING N N 53 1AU CAV CAJ SING Y N 54 1AU CAJ HAJ SING N N 55 1AU CAV NAD SING N N 56 1AU NAD HNAD SING N N 57 1AU NAD HNAA SING N N 58 # # 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 1AU SMILES ACDLabs 10.04 "O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C" 1AU SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4" 1AU SMILES CACTVS 3.341 "CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4" 1AU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4" 1AU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4" 1AU InChI InChI 1.03 "InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)" 1AU InChIKey InChI 1.03 HJWMLCDGRWWLAQ-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 1AU "SYSTEMATIC NAME" ACDLabs 10.04 "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea" 1AU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-naphthalen-1-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 1AU "Create component" 2008-11-05 PDBJ 1AU "Modify aromatic_flag" 2011-06-04 RCSB 1AU "Modify descriptor" 2011-06-04 RCSB 1AU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1AU _pdbx_chem_comp_synonyms.name "1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##