data_HQB # _chem_comp.id HQB _chem_comp.name "~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-16 _chem_comp.pdbx_modified_date 2019-02-15 _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 255.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQB _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 6Q8P _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 HQB C1 C1 C 0 1 Y N N -5.373 -30.532 -13.254 3.043 0.790 -0.010 C1 HQB 1 HQB C2 C2 C 0 1 Y N N -5.482 -31.662 -14.002 4.197 0.072 -0.012 C2 HQB 2 HQB C3 C3 C 0 1 Y N N -5.698 -33.001 -12.177 3.133 -1.993 0.007 C3 HQB 3 HQB C4 C4 C 0 1 Y N N -5.600 -31.913 -11.281 1.866 -1.375 0.004 C4 HQB 4 HQB C5 C5 C 0 1 Y N N -5.658 -32.061 -9.898 0.686 -2.118 0.005 C5 HQB 5 HQB C6 C6 C 0 1 Y N N -5.580 -30.990 -9.007 -0.536 -1.453 0.003 C6 HQB 6 HQB C7 C7 C 0 1 Y N N -5.439 -29.685 -9.540 -0.587 0.014 -0.001 C7 HQB 7 HQB C8 C8 C 0 1 Y N N -5.384 -29.522 -10.962 0.591 0.756 0.008 C8 HQB 8 HQB C9 C9 C 0 1 Y N N -5.451 -28.802 -7.419 -2.888 -0.127 -0.003 C9 HQB 9 HQB C10 C10 C 0 1 N N N -5.257 -26.376 -7.140 -5.350 -0.259 -0.006 C10 HQB 10 HQB C11 C11 C 0 1 Y N N -5.647 -31.034 -7.591 -1.764 -2.154 0.003 C11 HQB 11 HQB O1 O1 O 0 1 N N N -4.427 -27.430 -10.994 0.513 2.846 1.059 O1 HQB 12 HQB N1 N1 N 1 1 N N N -5.246 -28.175 -11.502 0.543 2.235 0.005 N1 HQB 13 HQB O O2 O -1 1 N N N -5.973 -27.843 -12.424 0.532 2.842 -1.051 O HQB 14 HQB C C12 C 0 1 Y N N -5.441 -30.621 -11.843 1.815 0.092 0.001 C HQB 15 HQB N2 N2 N 0 1 Y N N -5.368 -28.587 -8.739 -1.794 0.606 -0.003 N2 HQB 16 HQB N3 N3 N 0 1 N N N -5.397 -27.722 -6.633 -4.109 0.520 -0.006 N3 HQB 17 HQB N4 N4 N 0 1 Y N N -5.590 -29.984 -6.806 -2.879 -1.459 0.000 N4 HQB 18 HQB N N5 N 0 1 Y N N -5.645 -32.889 -13.492 4.215 -1.254 -0.004 N HQB 19 HQB H1 H1 H 0 1 N N N -5.236 -29.574 -13.733 3.065 1.869 -0.012 H1 HQB 20 HQB H2 H2 H 0 1 N N N -5.434 -31.564 -15.076 5.137 0.603 -0.020 H2 HQB 21 HQB H3 H3 H 0 1 N N N -5.825 -33.989 -11.759 3.211 -3.070 0.010 H3 HQB 22 HQB H4 H4 H 0 1 N N N -5.769 -33.056 -9.494 0.720 -3.197 0.007 H4 HQB 23 HQB H5 H5 H 0 1 N N N -5.237 -25.667 -6.299 -5.383 -0.889 -0.895 H5 HQB 24 HQB H6 H6 H 0 1 N N N -4.320 -26.295 -7.710 -5.386 -0.885 0.885 H6 HQB 25 HQB H7 H7 H 0 1 N N N -6.107 -26.142 -7.797 -6.204 0.419 -0.009 H7 HQB 26 HQB H8 H8 H 0 1 N N N -5.753 -32.002 -7.125 -1.785 -3.234 0.005 H8 HQB 27 HQB H9 H9 H 0 1 N N N -6.244 -27.728 -6.101 -4.144 1.489 -0.008 H9 HQB 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 HQB C2 N DOUB Y N 1 HQB C2 C1 SING Y N 2 HQB N C3 SING Y N 3 HQB C1 C DOUB Y N 4 HQB O N1 SING N N 5 HQB C3 C4 DOUB Y N 6 HQB C C4 SING Y N 7 HQB C C8 SING Y N 8 HQB N1 O1 DOUB N N 9 HQB N1 C8 SING N N 10 HQB C4 C5 SING Y N 11 HQB C8 C7 DOUB Y N 12 HQB C5 C6 DOUB Y N 13 HQB C7 C6 SING Y N 14 HQB C7 N2 SING Y N 15 HQB C6 C11 SING Y N 16 HQB N2 C9 DOUB Y N 17 HQB C11 N4 DOUB Y N 18 HQB C9 N4 SING Y N 19 HQB C9 N3 SING N N 20 HQB C10 N3 SING N N 21 HQB C1 H1 SING N N 22 HQB C2 H2 SING N N 23 HQB C3 H3 SING N N 24 HQB C5 H4 SING N N 25 HQB C10 H5 SING N N 26 HQB C10 H6 SING N N 27 HQB C10 H7 SING N N 28 HQB C11 H8 SING N N 29 HQB N3 H9 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 HQB InChI InChI 1.03 "InChI=1S/C12H9N5O2/c1-13-12-15-6-8-4-7-5-14-3-2-9(7)11(17(18)19)10(8)16-12/h2-6H,1H3,(H,13,15,16)" HQB InChIKey InChI 1.03 WJQCMHKMNXKJQR-UHFFFAOYSA-N HQB SMILES_CANONICAL CACTVS 3.385 "CNc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O" HQB SMILES CACTVS 3.385 "CNc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O" HQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-]" HQB SMILES "OpenEye OEToolkits" 2.0.6 "CNc1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-]" # 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 HQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-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 HQB "Create component" 2018-12-16 EBI HQB "Initial release" 2019-02-20 RCSB #