data_QCV # _chem_comp.id QCV _chem_comp.name "N-(4-nitrophenyl)methanimine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-16 _chem_comp.pdbx_modified_date 2019-11-15 _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 150.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QCV _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 6UND _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 QCV C1 C1 C 0 1 N N N 10.492 16.344 4.348 3.904 -0.486 0.474 C1 QCV 1 QCV C2 C2 C 0 1 Y N N 8.870 16.279 2.785 1.799 0.207 -0.171 C2 QCV 2 QCV C3 C3 C 0 1 Y N N 9.351 15.719 1.604 1.181 -1.043 -0.201 C3 QCV 3 QCV O1 O1 O 0 1 N N N 5.044 14.007 0.508 -3.110 0.925 0.144 O1 QCV 4 QCV O2 O2 O -1 1 N N N 6.548 13.907 -0.984 -2.971 -1.177 0.027 O2 QCV 5 QCV C4 C4 C 0 1 Y N N 8.484 15.047 0.741 -0.194 -1.131 -0.127 C4 QCV 6 QCV C5 C5 C 0 1 Y N N 7.121 14.952 1.041 -0.959 0.017 -0.024 C5 QCV 7 QCV C6 C6 C 0 1 Y N N 6.630 15.532 2.210 -0.352 1.260 0.005 C6 QCV 8 QCV C7 C7 C 0 1 Y N N 7.500 16.202 3.065 1.022 1.361 -0.067 C7 QCV 9 QCV N1 N1 N 0 1 N N N 9.667 16.987 3.651 3.168 0.301 -0.238 N1 QCV 10 QCV N2 N2 N 1 1 N N N 6.159 14.232 0.124 -2.434 -0.084 0.054 N2 QCV 11 QCV H1 H1 H 0 1 N N N 10.557 15.270 4.254 3.444 -1.217 1.121 H1 QCV 12 QCV H2 H2 H 0 1 N N N 11.136 16.865 5.041 4.980 -0.415 0.418 H2 QCV 13 QCV H3 H3 H 0 1 N N N 10.398 15.805 1.355 1.777 -1.940 -0.281 H3 QCV 14 QCV H4 H4 H 0 1 N N N 8.867 14.598 -0.163 -0.674 -2.098 -0.151 H4 QCV 15 QCV H6 H5 H 0 1 N N N 5.580 15.462 2.451 -0.955 2.152 0.085 H6 QCV 16 QCV H7 H6 H 0 1 N N N 7.113 16.670 3.958 1.496 2.331 -0.039 H7 QCV 17 # # 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 QCV O2 N2 SING N N 1 QCV N2 O1 DOUB N N 2 QCV N2 C5 SING N N 3 QCV C4 C5 DOUB Y N 4 QCV C4 C3 SING Y N 5 QCV C5 C6 SING Y N 6 QCV C3 C2 DOUB Y N 7 QCV C6 C7 DOUB Y N 8 QCV C2 C7 SING Y N 9 QCV C2 N1 SING N N 10 QCV N1 C1 DOUB N N 11 QCV C1 H1 SING N N 12 QCV C1 H2 SING N N 13 QCV C3 H3 SING N N 14 QCV C4 H4 SING N N 15 QCV C6 H6 SING N N 16 QCV C7 H7 SING N N 17 # # 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 QCV SMILES ACDLabs 12.01 "C=N\c1ccc(cc1)N(=O)=O" QCV InChI InChI 1.03 "InChI=1S/C7H6N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H,1H2" QCV InChIKey InChI 1.03 HXHIWKCPLNZQQD-UHFFFAOYSA-N QCV SMILES_CANONICAL CACTVS 3.385 "C=Nc1ccc(cc1)[N](=O)=O" QCV SMILES CACTVS 3.385 "C=Nc1ccc(cc1)[N](=O)=O" QCV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=Nc1ccc(cc1)N(=O)=O" QCV SMILES "OpenEye OEToolkits" 2.0.7 "C=Nc1ccc(cc1)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 QCV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-nitrophenyl)methanimine" QCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-nitrophenyl)methanimine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QCV "Create component" 2019-10-16 RCSB QCV "Initial release" 2019-11-20 RCSB ##