data_9KQ # _chem_comp.id 9KQ _chem_comp.name "2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-20 _chem_comp.pdbx_modified_date 2013-09-13 _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 273.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KQ _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 4bnu _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9KQ N1 N1 N 0 1 Y N N -28.460 21.927 39.370 -0.266 0.679 0.013 N1 9KQ 1 9KQ C2 C2 C 0 1 Y N N -28.053 20.714 39.119 -1.182 -0.287 0.004 C2 9KQ 2 9KQ N3 N3 N 0 1 Y N N -26.802 20.362 39.401 -0.866 -1.569 -0.018 N3 9KQ 3 9KQ C4 C4 C 0 1 Y N N -25.925 21.216 39.994 0.417 -1.950 -0.034 C4 9KQ 4 9KQ C5 C5 C 0 1 Y N N -26.316 22.469 40.263 1.425 -0.953 -0.026 C5 9KQ 5 9KQ C6 C6 C 0 1 Y N N -27.624 22.822 39.952 1.027 0.405 -0.002 C6 9KQ 6 9KQ CAA CAA C 0 1 Y N N -24.633 20.817 40.271 0.789 -3.302 -0.057 CAA 9KQ 7 9KQ CAB CAB C 0 1 Y N N -23.743 21.665 40.841 2.110 -3.636 -0.072 CAB 9KQ 8 9KQ CAC CAC C 0 1 Y N N -24.126 22.936 41.153 3.099 -2.655 -0.064 CAC 9KQ 9 9KQ CAD CAD C 0 1 Y N N -25.401 23.331 40.863 2.773 -1.331 -0.042 CAD 9KQ 10 9KQ CAK CAK C 0 1 Y N N -30.139 20.139 38.122 -3.600 -0.895 0.014 CAK 9KQ 11 9KQ CAL CAL C 0 1 Y N N -30.924 19.151 37.493 -4.932 -0.536 0.029 CAL 9KQ 12 9KQ CAM CAM C 0 1 Y N N -30.484 17.821 37.383 -5.292 0.799 0.052 CAM 9KQ 13 9KQ CAN CAN C 0 1 Y N N -29.229 17.443 37.879 -4.319 1.783 0.060 CAN 9KQ 14 9KQ CAO CAO C 0 1 Y N N -28.453 18.436 38.461 -2.983 1.436 0.045 CAO 9KQ 15 9KQ CAP CAP C 0 1 Y N N -28.878 19.775 38.554 -2.615 0.092 0.022 CAP 9KQ 16 9KQ CAQ CAQ C 0 1 Y N N -29.325 24.407 39.821 1.876 2.645 -0.598 CAQ 9KQ 17 9KQ NAQ NAQ N 0 1 Y N N -28.061 24.074 40.199 1.974 1.425 0.007 NAQ 9KQ 18 9KQ CAR CAR C 0 1 Y N N -27.510 25.186 40.776 3.192 1.414 0.622 CAR 9KQ 19 9KQ NAS NAS N 0 1 Y N N -28.429 26.178 40.723 3.756 2.566 0.380 NAS 9KQ 20 9KQ NAT NAT N 0 1 Y N N -29.555 25.692 40.144 2.979 3.292 -0.341 NAT 9KQ 21 9KQ HAA HAA H 0 1 N N N -24.326 19.810 40.029 0.033 -4.074 -0.063 HAA 9KQ 22 9KQ HAB HAB H 0 1 N N N -22.735 21.336 41.047 2.395 -4.677 -0.090 HAB 9KQ 23 9KQ HAC HAC H 0 1 N N N -23.433 23.619 41.622 4.139 -2.947 -0.075 HAC 9KQ 24 9KQ HAD HAD H 0 1 N N N -25.708 24.338 41.105 3.549 -0.580 -0.036 HAD 9KQ 25 9KQ HAK HAK H 0 1 N N N -30.510 21.144 38.261 -3.320 -1.938 -0.000 HAK 9KQ 26 9KQ HAL HAL H 0 1 N N N -31.887 19.423 37.086 -5.696 -1.300 0.023 HAL 9KQ 27 9KQ HAM HAM H 0 1 N N N -31.118 17.084 36.912 -6.336 1.075 0.064 HAM 9KQ 28 9KQ HAN HAN H 0 1 N N N -28.881 16.423 37.811 -4.605 2.824 0.078 HAN 9KQ 29 9KQ HAO HAO H 0 1 N N N -27.484 18.171 38.858 -2.225 2.205 0.051 HAO 9KQ 30 9KQ HAQ HAQ H 0 1 N N N -30.030 23.746 39.339 1.043 3.005 -1.184 HAQ 9KQ 31 9KQ HAR HAR H 0 1 N N N -26.519 25.259 41.198 3.611 0.604 1.201 HAR 9KQ 32 # 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 9KQ N1 C2 DOUB Y N 1 9KQ N1 C6 SING Y N 2 9KQ C2 N3 SING Y N 3 9KQ C2 CAP SING N N 4 9KQ N3 C4 DOUB Y N 5 9KQ C4 C5 SING Y N 6 9KQ C4 CAA SING Y N 7 9KQ C5 C6 DOUB Y N 8 9KQ C5 CAD SING Y N 9 9KQ C6 NAQ SING N N 10 9KQ CAA CAB DOUB Y N 11 9KQ CAB CAC SING Y N 12 9KQ CAC CAD DOUB Y N 13 9KQ CAK CAL DOUB Y N 14 9KQ CAK CAP SING Y N 15 9KQ CAL CAM SING Y N 16 9KQ CAM CAN DOUB Y N 17 9KQ CAN CAO SING Y N 18 9KQ CAO CAP DOUB Y N 19 9KQ CAQ NAQ SING Y N 20 9KQ CAQ NAT DOUB Y N 21 9KQ NAQ CAR SING Y N 22 9KQ CAR NAS DOUB Y N 23 9KQ NAS NAT SING Y N 24 9KQ CAA HAA SING N N 25 9KQ CAB HAB SING N N 26 9KQ CAC HAC SING N N 27 9KQ CAD HAD SING N N 28 9KQ CAK HAK SING N N 29 9KQ CAL HAL SING N N 30 9KQ CAM HAM SING N N 31 9KQ CAN HAN SING N N 32 9KQ CAO HAO SING N N 33 9KQ CAQ HAQ SING N N 34 9KQ CAR HAR SING N N 35 # 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 9KQ SMILES ACDLabs 12.01 "n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4" 9KQ InChI InChI 1.03 "InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H" 9KQ InChIKey InChI 1.03 PNPWQEYBCDBCSQ-UHFFFAOYSA-N 9KQ SMILES_CANONICAL CACTVS 3.370 "c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4" 9KQ SMILES CACTVS 3.370 "c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4" 9KQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4" 9KQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4" # 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 9KQ "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline" 9KQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KQ "Create component" 2013-05-20 EBI 9KQ "Other modification" 2013-05-24 EBI 9KQ "Initial release" 2013-09-18 RCSB #