data_2QV # _chem_comp.id 2QV _chem_comp.name "6-(3-chlorophenyl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _chem_comp.pdbx_modified_date 2014-04-18 _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 255.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QV _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 4OBO _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 2QV CL7 CL7 CL 0 0 N N N -20.237 -10.106 31.096 4.326 1.852 0.003 CL7 2QV 1 2QV C1 C1 C 0 1 Y N N -19.595 -8.225 27.531 3.475 -2.054 -0.006 C1 2QV 2 2QV C2 C2 C 0 1 Y N N -18.619 -7.319 27.957 2.095 -2.067 -0.004 C2 2QV 3 2QV C3 C3 C 0 1 Y N N -18.159 -7.264 29.449 1.388 -0.866 -0.001 C3 2QV 4 2QV C4 C4 C 0 1 Y N N -18.682 -8.133 30.382 2.080 0.343 0.002 C4 2QV 5 2QV C5 C5 C 0 1 Y N N -19.628 -9.038 29.959 3.462 0.346 0.000 C5 2QV 6 2QV C6 C6 C 0 1 Y N N -20.094 -9.109 28.616 4.158 -0.850 -0.004 C6 2QV 7 2QV C8 C8 C 0 1 Y N N -17.172 -6.284 29.857 -0.095 -0.875 0.000 C8 2QV 8 2QV C9 C9 C 0 1 Y N N -17.111 -5.027 29.025 -0.784 -2.097 0.003 C9 2QV 9 2QV C10 C10 C 0 1 Y N N -16.196 -3.986 29.330 -2.144 -2.133 0.004 C10 2QV 10 2QV C11 C11 C 0 1 Y N N -15.349 -4.161 30.437 -2.874 -0.936 0.002 C11 2QV 11 2QV C12 C12 C 0 1 Y N N -15.453 -5.493 31.262 -2.187 0.303 -0.000 C12 2QV 12 2QV C13 C13 C 0 1 Y N N -16.350 -6.484 30.944 -0.790 0.323 0.004 C13 2QV 13 2QV C14 C14 C 0 1 Y N N -14.517 -5.528 32.322 -2.954 1.495 -0.003 C14 2QV 14 2QV N15 N15 N 0 1 Y N N -13.682 -4.460 32.521 -4.277 1.388 -0.002 N15 2QV 15 2QV C16 C16 C 0 1 Y N N -13.632 -3.362 31.842 -4.874 0.207 -0.000 C16 2QV 16 2QV N17 N17 N 0 1 Y N N -14.445 -3.213 30.784 -4.215 -0.927 0.002 N17 2QV 17 2QV N18 N18 N 0 1 N N N -14.442 -6.527 33.107 -2.344 2.730 -0.005 N18 2QV 18 2QV H1 H1 H 0 1 N N N -19.951 -8.277 26.513 4.023 -2.984 -0.004 H1 2QV 19 2QV H2 H2 H 0 1 N N N -18.174 -6.644 27.241 1.564 -3.007 -0.007 H2 2QV 20 2QV H3 H3 H 0 1 N N N -18.360 -8.105 31.412 1.537 1.277 0.004 H3 2QV 21 2QV H4 H4 H 0 1 N N N -20.849 -9.843 28.373 5.238 -0.845 -0.004 H4 2QV 22 2QV H5 H5 H 0 1 N N N -17.776 -4.917 28.181 -0.227 -3.023 0.005 H5 2QV 23 2QV H6 H6 H 0 1 N N N -16.152 -3.089 28.731 -2.660 -3.082 0.005 H6 2QV 24 2QV H7 H7 H 0 1 N N N -16.409 -7.391 31.528 -0.257 1.263 0.007 H7 2QV 25 2QV H8 H8 H 0 1 N N N -12.946 -2.576 32.121 -5.954 0.176 -0.000 H8 2QV 26 2QV H9 H9 H 0 1 N N N -13.734 -6.360 33.793 -1.376 2.793 -0.004 H9 2QV 27 2QV H10 H10 H 0 1 N N N -15.322 -6.660 33.562 -2.882 3.537 -0.006 H10 2QV 28 # 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 2QV C1 C2 DOUB Y N 1 2QV C1 C6 SING Y N 2 2QV C2 C3 SING Y N 3 2QV C6 C5 DOUB Y N 4 2QV C9 C10 DOUB Y N 5 2QV C9 C8 SING Y N 6 2QV C10 C11 SING Y N 7 2QV C3 C8 SING N N 8 2QV C3 C4 DOUB Y N 9 2QV C8 C13 DOUB Y N 10 2QV C5 C4 SING Y N 11 2QV C5 CL7 SING N N 12 2QV C11 N17 DOUB Y N 13 2QV C11 C12 SING Y N 14 2QV N17 C16 SING Y N 15 2QV C13 C12 SING Y N 16 2QV C12 C14 DOUB Y N 17 2QV C16 N15 DOUB Y N 18 2QV C14 N15 SING Y N 19 2QV C14 N18 SING N N 20 2QV C1 H1 SING N N 21 2QV C2 H2 SING N N 22 2QV C4 H3 SING N N 23 2QV C6 H4 SING N N 24 2QV C9 H5 SING N N 25 2QV C10 H6 SING N N 26 2QV C13 H7 SING N N 27 2QV C16 H8 SING N N 28 2QV N18 H9 SING N N 29 2QV N18 H10 SING N N 30 # 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 2QV SMILES ACDLabs 12.01 "Clc3cccc(c2cc1c(ncnc1N)cc2)c3" 2QV InChI InChI 1.03 "InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)" 2QV InChIKey InChI 1.03 NFVSMRPXCHVTAG-UHFFFAOYSA-N 2QV SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2ccc(cc12)c3cccc(Cl)c3" 2QV SMILES CACTVS 3.385 "Nc1ncnc2ccc(cc12)c3cccc(Cl)c3" 2QV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N" 2QV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)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 2QV "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-chlorophenyl)quinazolin-4-amine" 2QV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(3-chlorophenyl)quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2QV "Create component" 2014-01-09 RCSB 2QV "Initial release" 2014-04-23 RCSB #