data_DJK # _chem_comp.id DJK _chem_comp.name "N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Br N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 369.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DJK C51 C51 C 0 1 N N N 6.178 -7.778 0.003 -0.026 -3.928 -4.543 C51 DJK 1 DJK C11 C11 C 0 1 N N N 6.480 -8.680 -1.215 -0.212 -3.825 -3.071 C11 DJK 2 DJK C10 C10 C 0 1 N N N 6.659 -7.943 -2.535 -0.575 -2.393 -2.715 C10 DJK 3 DJK O61 O61 O 0 1 N N N 5.691 -7.568 -3.163 -1.582 -1.868 -3.185 O61 DJK 4 DJK N11 N11 N 0 1 N N N 7.901 -7.663 -2.928 0.348 -1.801 -1.840 N11 DJK 5 DJK C9 C9 C 0 1 Y N N 8.247 -7.016 -4.089 0.328 -0.511 -1.310 C9 DJK 6 DJK C8 C8 C 0 1 Y N N 7.313 -6.597 -5.053 1.338 -0.090 -0.451 C8 DJK 7 DJK C13 C13 C 0 1 Y N N 9.607 -6.773 -4.311 -0.702 0.363 -1.639 C13 DJK 8 DJK C17 C17 C 0 1 Y N N 10.042 -6.126 -5.467 -0.720 1.656 -1.107 C17 DJK 9 DJK C18 C18 C 0 1 Y N N 9.108 -5.715 -6.417 0.278 2.104 -0.244 C18 DJK 10 DJK C7 C7 C 0 1 Y N N 7.741 -5.945 -6.225 1.313 1.211 0.079 C7 DJK 11 DJK C6 C6 C 0 1 Y N N 6.834 -5.508 -7.215 2.292 1.694 0.944 C6 DJK 12 DJK N3 N3 N 0 1 Y N N 7.305 -4.882 -8.316 2.288 2.936 1.464 N3 DJK 13 DJK C19 C19 C 0 1 Y N N 8.631 -4.676 -8.455 1.251 3.699 1.084 C19 DJK 14 DJK N2 N2 N 0 1 Y N N 9.526 -5.081 -7.535 0.244 3.351 0.257 N2 DJK 15 DJK N1 N1 N 0 1 N N N 5.498 -5.706 -7.054 3.368 0.851 1.316 N1 DJK 16 DJK C5 C5 C 0 1 Y N N 4.462 -5.365 -7.890 4.701 1.116 1.668 C5 DJK 17 DJK C4 C4 C 0 1 Y N N 4.602 -4.706 -9.127 5.365 2.223 1.131 C4 DJK 18 DJK C20 C20 C 0 1 Y N N 3.185 -5.723 -7.448 5.374 0.274 2.558 C20 DJK 19 DJK C21 C21 C 0 1 Y N N 2.048 -5.429 -8.194 6.699 0.536 2.908 C21 DJK 20 DJK C22 C22 C 0 1 Y N N 2.188 -4.769 -9.410 7.356 1.642 2.369 C22 DJK 21 DJK C3 C3 C 0 1 Y N N 3.451 -4.411 -9.881 6.689 2.485 1.481 C3 DJK 22 DJK BR BR BR 0 0 N N N 3.526 -3.501 -11.547 7.580 3.984 0.752 BR DJK 23 DJK H511 1H51 H 0 0 N N N 6.106 -8.397 0.909 0.239 -4.881 -4.988 H511 DJK 24 DJK H512 2H51 H 0 0 N N N 6.987 -7.043 0.124 0.012 -3.039 -5.163 H512 DJK 25 DJK H111 1H11 H 0 0 N N N 5.635 -9.375 -1.333 -1.034 -4.471 -2.745 H111 DJK 26 DJK HN11 HN11 H 0 0 N N N 8.646 -7.949 -2.325 1.137 -2.393 -1.555 HN11 DJK 27 DJK H8 H8 H 0 1 N N N 6.260 -6.777 -4.893 2.138 -0.784 -0.202 H8 DJK 28 DJK H13 H13 H 0 1 N N N 10.331 -7.092 -3.576 -1.500 0.054 -2.308 H13 DJK 29 DJK H17 H17 H 0 1 N N N 11.095 -5.945 -5.625 -1.537 2.321 -1.379 H17 DJK 30 DJK H19 H19 H 0 1 N N N 8.988 -4.167 -9.338 1.217 4.705 1.485 H19 DJK 31 DJK HN1 HN1 H 0 1 N N N 5.232 -6.165 -6.206 3.120 -0.131 1.331 HN1 DJK 32 DJK H4 H4 H 0 1 N N N 5.580 -4.431 -9.492 4.840 2.878 0.438 H4 DJK 33 DJK H20 H20 H 0 1 N N N 3.079 -6.240 -6.506 4.871 -0.591 2.984 H20 DJK 34 DJK H21 H21 H 0 1 N N N 1.069 -5.710 -7.833 7.217 -0.120 3.600 H21 DJK 35 DJK H22 H22 H 0 1 N N N 1.311 -4.532 -9.995 8.388 1.833 2.653 H22 DJK 36 # 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 DJK C51 C11 DOUB N N 1 DJK C51 H511 SING N N 2 DJK C51 H512 SING N N 3 DJK C11 C10 SING N N 4 DJK C11 H111 SING N N 5 DJK C10 O61 DOUB N N 6 DJK C10 N11 SING N N 7 DJK N11 C9 SING N N 8 DJK N11 HN11 SING N N 9 DJK C9 C8 DOUB Y N 10 DJK C9 C13 SING Y N 11 DJK C8 C7 SING Y N 12 DJK C8 H8 SING N N 13 DJK C13 C17 DOUB Y N 14 DJK C13 H13 SING N N 15 DJK C17 C18 SING Y N 16 DJK C17 H17 SING N N 17 DJK C18 N2 DOUB Y N 18 DJK C18 C7 SING Y N 19 DJK C7 C6 DOUB Y N 20 DJK C6 N3 SING Y N 21 DJK C6 N1 SING N N 22 DJK N3 C19 DOUB Y N 23 DJK C19 N2 SING Y N 24 DJK C19 H19 SING N N 25 DJK N1 C5 SING N N 26 DJK N1 HN1 SING N N 27 DJK C5 C4 DOUB Y N 28 DJK C5 C20 SING Y N 29 DJK C4 C3 SING Y N 30 DJK C4 H4 SING N N 31 DJK C20 C21 DOUB Y N 32 DJK C20 H20 SING N N 33 DJK C21 C22 SING Y N 34 DJK C21 H21 SING N N 35 DJK C22 C3 DOUB Y N 36 DJK C22 H22 SING N N 37 DJK C3 BR SING N N 38 # 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 DJK SMILES ACDLabs 10.04 "Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C" DJK SMILES_CANONICAL CACTVS 3.341 "Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1" DJK SMILES CACTVS 3.341 "Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1" DJK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br" DJK SMILES "OpenEye OEToolkits" 1.5.0 "C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br" DJK InChI InChI 1.03 "InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)" DJK InChIKey InChI 1.03 HTUBKQUPEREOGA-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 DJK "SYSTEMATIC NAME" ACDLabs 10.04 "N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide" DJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJK "Create component" 2006-08-02 RCSB DJK "Modify descriptor" 2011-06-04 RCSB #