data_2NB # _chem_comp.id 2NB _chem_comp.name 3-nitroquinolin-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-10 _chem_comp.pdbx_modified_date 2013-12-13 _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 189.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NB _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 4NVH _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 2NB OAB OAB O -1 1 N N N -20.707 4.823 6.822 3.187 0.916 -0.594 OAB 2NB 1 2NB NAN NAN N 1 1 N N N -19.533 5.333 6.857 2.738 -0.057 -0.015 NAN 2NB 2 2NB OAC OAC O 0 1 N N N -19.281 6.410 7.505 3.487 -0.813 0.578 OAC 2NB 3 2NB CAK CAK C 0 1 Y N N -18.508 4.671 6.343 1.281 -0.319 -0.026 CAK 2NB 4 2NB CAH CAH C 0 1 Y N N -17.278 4.728 6.971 0.807 -1.621 -0.106 CAH 2NB 5 2NB NAI NAI N 0 1 Y N N -16.215 4.030 6.439 -0.478 -1.891 -0.119 NAI 2NB 6 2NB CAL CAL C 0 1 Y N N -16.347 3.302 5.323 -1.400 -0.924 -0.055 CAL 2NB 7 2NB CAF CAF C 0 1 Y N N -15.237 2.628 4.847 -2.772 -1.230 -0.069 CAF 2NB 8 2NB CAD CAD C 0 1 Y N N -15.332 1.868 3.695 -3.688 -0.225 -0.002 CAD 2NB 9 2NB CAE CAE C 0 1 Y N N -16.549 1.787 3.030 -3.290 1.107 0.080 CAE 2NB 10 2NB CAG CAG C 0 1 Y N N -17.664 2.463 3.500 -1.969 1.440 0.096 CAG 2NB 11 2NB CAM CAM C 0 1 Y N N -17.566 3.221 4.658 -0.998 0.431 0.029 CAM 2NB 12 2NB CAJ CAJ C 0 1 Y N N -18.653 3.918 5.184 0.384 0.735 0.048 CAJ 2NB 13 2NB NAA NAA N 0 1 N N N -19.829 3.859 4.570 0.826 2.046 0.134 NAA 2NB 14 2NB H1 H1 H 0 1 N N N -17.151 5.314 7.870 1.515 -2.435 -0.160 H1 2NB 15 2NB H2 H2 H 0 1 N N N -14.297 2.695 5.374 -3.098 -2.257 -0.133 H2 2NB 16 2NB H3 H3 H 0 1 N N N -14.468 1.342 3.316 -4.741 -0.465 -0.013 H3 2NB 17 2NB H4 H4 H 0 1 N N N -16.627 1.189 2.134 -4.037 1.885 0.131 H4 2NB 18 2NB H5 H5 H 0 1 N N N -18.602 2.400 2.969 -1.671 2.476 0.159 H5 2NB 19 2NB H6 H6 H 0 1 N N N -20.496 4.410 5.072 0.192 2.777 0.071 H6 2NB 20 2NB H7 H7 H 0 1 N N N -19.737 4.213 3.639 1.770 2.233 0.258 H7 2NB 21 # 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 2NB CAE CAG DOUB Y N 1 2NB CAE CAD SING Y N 2 2NB CAG CAM SING Y N 3 2NB CAD CAF DOUB Y N 4 2NB NAA CAJ SING N N 5 2NB CAM CAJ DOUB Y N 6 2NB CAM CAL SING Y N 7 2NB CAF CAL SING Y N 8 2NB CAJ CAK SING Y N 9 2NB CAL NAI DOUB Y N 10 2NB CAK NAN SING N N 11 2NB CAK CAH DOUB Y N 12 2NB NAI CAH SING Y N 13 2NB OAB NAN SING N N 14 2NB NAN OAC DOUB N N 15 2NB CAH H1 SING N N 16 2NB CAF H2 SING N N 17 2NB CAD H3 SING N N 18 2NB CAE H4 SING N N 19 2NB CAG H5 SING N N 20 2NB NAA H6 SING N N 21 2NB NAA H7 SING N N 22 # 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 2NB SMILES ACDLabs 12.01 "[O-][N+](=O)c1c(c2ccccc2nc1)N" 2NB InChI InChI 1.03 "InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)" 2NB InChIKey InChI 1.03 SKPRPEJLFKCOAB-UHFFFAOYSA-N 2NB SMILES_CANONICAL CACTVS 3.385 "Nc1c2ccccc2ncc1[N+]([O-])=O" 2NB SMILES CACTVS 3.385 "Nc1c2ccccc2ncc1[N+]([O-])=O" 2NB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])N" 2NB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])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 2NB "SYSTEMATIC NAME" ACDLabs 12.01 3-nitroquinolin-4-amine 2NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-nitroquinolin-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 2NB "Create component" 2013-12-10 RCSB 2NB "Initial release" 2013-12-18 RCSB #