data_NBI # _chem_comp.id NBI _chem_comp.name 2-nitro-N-phenylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 242.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NBI _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 3AE3 _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 NBI C1 C1 C 0 1 Y N N -24.117 -26.400 60.050 -2.368 0.345 0.084 C1 NBI 1 NBI N1 N1 N 0 1 N N N -21.497 -24.330 61.815 0.928 -0.911 0.382 N1 NBI 2 NBI O1 O1 O 0 1 N N N -21.274 -26.332 60.844 0.301 0.459 -1.250 O1 NBI 3 NBI C2 C2 C 0 1 Y N N -23.480 -25.487 61.043 -1.443 -0.667 -0.177 C2 NBI 4 NBI N2 N2 N 1 1 N N N -23.349 -27.240 59.235 -1.925 1.755 0.154 N2 NBI 5 NBI O2 O2 O -1 1 N N N -23.303 -28.438 59.463 -2.747 2.647 0.261 O2 NBI 6 NBI C3 C3 C 0 1 Y N N -24.302 -24.676 61.824 -1.870 -1.995 -0.241 C3 NBI 7 NBI O3 O3 O 0 1 N N N -22.723 -26.775 58.298 -0.738 2.024 0.104 O3 NBI 8 NBI C4 C4 C 0 1 Y N N -25.685 -24.726 61.672 -3.201 -2.299 -0.046 C4 NBI 9 NBI C5 C5 C 0 1 Y N N -26.279 -25.580 60.743 -4.113 -1.291 0.212 C5 NBI 10 NBI C6 C6 C 0 1 Y N N -25.505 -26.412 59.936 -3.698 0.028 0.271 C6 NBI 11 NBI C7 C7 C 0 1 N N N -21.989 -25.417 61.223 -0.018 -0.335 -0.386 C7 NBI 12 NBI C8 C8 C 0 1 Y N N -20.203 -23.969 61.698 2.266 -0.528 0.249 C8 NBI 13 NBI C9 C9 C 0 1 Y N N -19.833 -23.036 60.730 3.082 -0.445 1.370 C9 NBI 14 NBI C10 C10 C 0 1 Y N N -18.497 -22.657 60.609 4.403 -0.066 1.234 C10 NBI 15 NBI C11 C11 C 0 1 Y N N -17.540 -23.208 61.460 4.914 0.231 -0.016 C11 NBI 16 NBI C12 C12 C 0 1 Y N N -17.910 -24.140 62.431 4.104 0.150 -1.134 C12 NBI 17 NBI C13 C13 C 0 1 Y N N -19.245 -24.520 62.552 2.784 -0.234 -1.006 C13 NBI 18 NBI HN1 HN1 H 0 1 N N N -22.109 -23.762 62.365 0.680 -1.592 1.028 HN1 NBI 19 NBI H3 H3 H 0 1 N N N -23.864 -24.006 62.550 -1.159 -2.783 -0.443 H3 NBI 20 NBI H4 H4 H 0 1 N N N -26.309 -24.092 62.284 -3.532 -3.326 -0.095 H4 NBI 21 NBI H5 H5 H 0 1 N N N -27.355 -25.597 60.648 -5.155 -1.534 0.364 H5 NBI 22 NBI H6 H6 H 0 1 N N N -25.982 -27.067 59.222 -4.415 0.810 0.474 H6 NBI 23 NBI H9 H9 H 0 1 N N N -20.579 -22.609 60.076 2.683 -0.676 2.346 H9 NBI 24 NBI H10 H10 H 0 1 N N N -18.204 -21.938 59.858 5.037 -0.002 2.106 H10 NBI 25 NBI H11 H11 H 0 1 N N N -16.506 -22.912 61.367 5.947 0.528 -0.119 H11 NBI 26 NBI H12 H12 H 0 1 N N N -17.164 -24.565 63.086 4.506 0.383 -2.109 H12 NBI 27 NBI H13 H13 H 0 1 N N N -19.538 -25.238 63.304 2.154 -0.302 -1.881 H13 NBI 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 NBI C1 C2 DOUB Y N 1 NBI C1 N2 SING N N 2 NBI C1 C6 SING Y N 3 NBI N1 C7 SING N N 4 NBI N1 C8 SING N N 5 NBI O1 C7 DOUB N N 6 NBI C2 C3 SING Y N 7 NBI C2 C7 SING N N 8 NBI N2 O2 SING N N 9 NBI N2 O3 DOUB N N 10 NBI C3 C4 DOUB Y N 11 NBI C4 C5 SING Y N 12 NBI C5 C6 DOUB Y N 13 NBI C8 C9 DOUB Y N 14 NBI C8 C13 SING Y N 15 NBI C9 C10 SING Y N 16 NBI C10 C11 DOUB Y N 17 NBI C11 C12 SING Y N 18 NBI C12 C13 DOUB Y N 19 NBI N1 HN1 SING N N 20 NBI C3 H3 SING N N 21 NBI C4 H4 SING N N 22 NBI C5 H5 SING N N 23 NBI C6 H6 SING N N 24 NBI C9 H9 SING N N 25 NBI C10 H10 SING N N 26 NBI C11 H11 SING N N 27 NBI C12 H12 SING N N 28 NBI C13 H13 SING N N 29 # 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 NBI SMILES_CANONICAL CACTVS 3.352 "[O-][N+](=O)c1ccccc1C(=O)Nc2ccccc2" NBI SMILES CACTVS 3.352 "[O-][N+](=O)c1ccccc1C(=O)Nc2ccccc2" NBI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)c2ccccc2[N+](=O)[O-]" NBI SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)NC(=O)c2ccccc2[N+](=O)[O-]" NBI InChI InChI 1.03 "InChI=1S/C13H10N2O3/c16-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(17)18/h1-9H,(H,14,16)" NBI InChIKey InChI 1.03 RNFCQIOHQPIUOI-UHFFFAOYSA-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 NBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-nitro-N-phenyl-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 NBI "Create component" 2010-02-15 PDBJ NBI "Modify aromatic_flag" 2011-06-04 RCSB NBI "Modify descriptor" 2011-06-04 RCSB #