data_8TG # _chem_comp.id 8TG _chem_comp.name "7-bromo-1-methyl-6-nitroquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 283.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TG _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 5POC _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 8TG N1 N1 N 0 1 N N N -8.753 11.533 0.747 2.770 -0.823 0.003 N1 8TG 1 8TG C4 C1 C 0 1 N N N -6.650 9.769 0.112 2.699 1.976 0.003 C4 8TG 2 8TG C5 C2 C 0 1 Y N N -6.635 11.108 -0.335 1.459 1.198 0.003 C5 8TG 3 8TG C6 C3 C 0 1 Y N N -5.566 11.596 -1.115 0.210 1.827 0.001 C6 8TG 4 8TG C7 C4 C 0 1 Y N N -5.553 12.902 -1.544 -0.929 1.073 -0.000 C7 8TG 5 8TG C8 C5 C 0 1 Y N N -6.602 13.770 -1.220 -0.857 -0.315 0.001 C8 8TG 6 8TG C10 C6 C 0 1 Y N N -7.681 11.985 -0.018 1.536 -0.208 0.003 C10 8TG 7 8TG C1 C7 C 0 1 N N N -9.854 12.438 1.088 2.848 -2.286 0.003 C1 8TG 8 8TG C2 C8 C 0 1 N N N -8.768 10.226 1.186 3.903 -0.099 -0.002 C2 8TG 9 8TG C3 C9 C 0 1 N N N -7.684 9.329 0.857 3.881 1.312 -0.002 C3 8TG 10 8TG C9 C10 C 0 1 Y N N -7.645 13.307 -0.472 0.364 -0.956 0.002 C9 8TG 11 8TG BR1 BR1 BR 0 0 N N N -6.719 15.594 -1.742 -2.450 -1.334 -0.001 BR1 8TG 12 8TG N2 N2 N 1 1 N N N -4.391 13.270 -2.347 -2.251 1.739 -0.001 N2 8TG 13 8TG O1 O1 O -1 1 N N N -4.219 14.410 -2.745 -2.320 2.955 -0.002 O1 8TG 14 8TG O2 O2 O 0 1 N N N -3.587 12.388 -2.628 -3.269 1.071 0.000 O2 8TG 15 8TG O3 O3 O 0 1 N N N -9.730 9.840 1.871 4.977 -0.676 -0.006 O3 8TG 16 8TG H1 H1 H 0 1 N N N -5.839 9.102 -0.141 2.673 3.056 0.002 H1 8TG 17 8TG H2 H2 H 0 1 N N N -4.751 10.938 -1.377 0.146 2.905 0.002 H2 8TG 18 8TG H3 H3 H 0 1 N N N -10.599 11.899 1.692 3.893 -2.594 -0.002 H3 8TG 19 8TG H4 H4 H 0 1 N N N -9.463 13.291 1.663 2.358 -2.676 0.895 H4 8TG 20 8TG H5 H5 H 0 1 N N N -10.327 12.804 0.165 2.350 -2.676 -0.885 H5 8TG 21 8TG H6 H6 H 0 1 N N N -7.702 8.308 1.207 4.809 1.865 -0.002 H6 8TG 22 8TG H7 H7 H 0 1 N N N -8.458 13.974 -0.226 0.410 -2.035 0.002 H7 8TG 23 # 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 8TG O1 N2 SING N N 1 8TG O2 N2 DOUB N N 2 8TG N2 C7 SING N N 3 8TG BR1 C8 SING N N 4 8TG C7 C8 DOUB Y N 5 8TG C7 C6 SING Y N 6 8TG C8 C9 SING Y N 7 8TG C6 C5 DOUB Y N 8 8TG C9 C10 DOUB Y N 9 8TG C5 C10 SING Y N 10 8TG C5 C4 SING N N 11 8TG C10 N1 SING N N 12 8TG C4 C3 DOUB N N 13 8TG N1 C1 SING N N 14 8TG N1 C2 SING N N 15 8TG C3 C2 SING N N 16 8TG C2 O3 DOUB N N 17 8TG C4 H1 SING N N 18 8TG C6 H2 SING N N 19 8TG C1 H3 SING N N 20 8TG C1 H4 SING N N 21 8TG C1 H5 SING N N 22 8TG C3 H6 SING N N 23 8TG C9 H7 SING N N 24 # 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 8TG SMILES ACDLabs 12.01 "N1(C)C(=O)C=Cc2c1cc(c(c2)[N+]([O-])=O)Br" 8TG InChI InChI 1.03 "InChI=1S/C10H7BrN2O3/c1-12-8-5-7(11)9(13(15)16)4-6(8)2-3-10(12)14/h2-5H,1H3" 8TG InChIKey InChI 1.03 ZYACETWEXNRZQM-UHFFFAOYSA-N 8TG SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=Cc2cc(c(Br)cc12)[N+]([O-])=O" 8TG SMILES CACTVS 3.385 "CN1C(=O)C=Cc2cc(c(Br)cc12)[N+]([O-])=O" 8TG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2cc(c(cc2C=CC1=O)[N+](=O)[O-])Br" 8TG SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2cc(c(cc2C=CC1=O)[N+](=O)[O-])Br" # 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 8TG "SYSTEMATIC NAME" ACDLabs 12.01 "7-bromo-1-methyl-6-nitroquinolin-2(1H)-one" 8TG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 7-bromanyl-1-methyl-6-nitro-quinolin-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TG "Create component" 2017-03-03 RCSB 8TG "Initial release" 2017-03-15 RCSB #