data_B4H # _chem_comp.id B4H _chem_comp.name N-methylidene-3-nitrobenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-30 _chem_comp.pdbx_modified_date 2016-09-16 _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 178.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4H _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 5DV6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 B4H OAC O1 O 0 1 N N N 18.100 -9.665 -28.858 -2.749 -1.826 -0.003 OAC B4H 1 B4H NAN N1 N 1 1 N N N 18.541 -9.215 -27.623 -2.787 -0.608 -0.001 NAN B4H 2 B4H OAD O2 O -1 1 N N N 18.253 -9.908 -26.456 -3.860 -0.032 0.005 OAD B4H 3 B4H CAL C1 C 0 1 Y N N 19.368 -8.122 -27.502 -1.528 0.171 0.001 CAL B4H 4 B4H CAH C2 C 0 1 Y N N 19.282 -7.284 -26.375 -0.314 -0.483 -0.000 CAH B4H 5 B4H CAG C3 C 0 1 Y N N 20.306 -7.944 -28.506 -1.572 1.554 -0.003 CAG B4H 6 B4H CAF C4 C 0 1 Y N N 21.177 -6.887 -28.394 -0.401 2.290 -0.003 CAF B4H 7 B4H CAK C5 C 0 1 Y N N 21.113 -6.028 -27.283 0.820 1.649 0.002 CAK B4H 8 B4H CAM C6 C 0 1 Y N N 20.153 -6.198 -26.252 0.872 0.254 0.001 CAM B4H 9 B4H CAJ C7 C 0 1 N N N 20.098 -5.276 -25.022 2.178 -0.441 0.000 CAJ B4H 10 B4H OAB O3 O 0 1 N N N 19.162 -4.484 -24.866 2.220 -1.656 -0.001 OAB B4H 11 B4H NAI N2 N 0 1 N N N 21.147 -5.401 -24.160 3.321 0.273 0.001 NAI B4H 12 B4H CAA C8 C 0 1 N N N 21.396 -4.665 -22.928 4.465 -0.336 0.001 CAA B4H 13 B4H H1 H1 H 0 1 N N N 18.546 -7.479 -25.609 -0.281 -1.562 -0.001 H1 B4H 14 B4H H2 H2 H 0 1 N N N 20.351 -8.615 -29.351 -2.526 2.062 -0.007 H2 B4H 15 B4H H3 H3 H 0 1 N N N 21.915 -6.715 -29.164 -0.443 3.370 -0.006 H3 B4H 16 B4H H4 H4 H 0 1 N N N 21.817 -5.212 -27.212 1.734 2.224 0.002 H4 B4H 17 B4H H6 H6 H 0 1 N N N 20.698 -3.909 -22.600 4.503 -1.415 -0.001 H6 B4H 18 B4H H7 H7 H 0 1 N N N 22.279 -4.875 -22.343 5.381 0.236 0.001 H7 B4H 19 # 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 B4H OAC NAN DOUB N N 1 B4H CAG CAF DOUB Y N 2 B4H CAG CAL SING Y N 3 B4H CAF CAK SING Y N 4 B4H NAN CAL SING N N 5 B4H NAN OAD SING N N 6 B4H CAL CAH DOUB Y N 7 B4H CAK CAM DOUB Y N 8 B4H CAH CAM SING Y N 9 B4H CAM CAJ SING N N 10 B4H CAJ OAB DOUB N N 11 B4H CAJ NAI SING N N 12 B4H NAI CAA DOUB N N 13 B4H CAH H1 SING N N 14 B4H CAG H2 SING N N 15 B4H CAF H3 SING N N 16 B4H CAK H4 SING N N 17 B4H CAA H6 SING N N 18 B4H CAA H7 SING N N 19 # 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 B4H SMILES ACDLabs 12.01 "O=[N+](c1cc(ccc1)C(=O)\N=C)[O-]" B4H InChI InChI 1.03 "InChI=1S/C8H6N2O3/c1-9-8(11)6-3-2-4-7(5-6)10(12)13/h2-5H,1H2" B4H InChIKey InChI 1.03 JQVXMNLKFSQZAT-UHFFFAOYSA-N B4H SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1cccc(c1)C(=O)N=C" B4H SMILES CACTVS 3.385 "[O-][N+](=O)c1cccc(c1)C(=O)N=C" B4H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=NC(=O)c1cccc(c1)[N+](=O)[O-]" B4H SMILES "OpenEye OEToolkits" 1.9.2 "C=NC(=O)c1cccc(c1)[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 B4H "SYSTEMATIC NAME" ACDLabs 12.01 N-methylidene-3-nitrobenzamide B4H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 N-methylidene-3-nitro-benzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4H "Create component" 2015-09-30 PDBJ B4H "Initial release" 2016-09-21 RCSB #