data_YHX # _chem_comp.id YHX _chem_comp.name "4-NITROQUINOLINE 1-OXIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2013-05-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 190.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YHX _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 4BNB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 YHX O01 O01 O -1 1 N N N -2.966 -19.740 11.662 -2.809 0.954 0.631 O01 YHX 1 YHX N02 N02 N 1 1 N N N -3.818 -18.843 12.053 -2.487 -0.051 0.022 N02 YHX 2 YHX O03 O03 O 0 1 N N N -4.466 -18.249 11.208 -3.325 -0.683 -0.597 O03 YHX 3 YHX C04 C04 C 0 1 Y N N -3.959 -18.598 13.463 -1.077 -0.500 0.028 C04 YHX 4 YHX C05 C05 C 0 1 Y N N -3.228 -19.417 14.336 -0.764 -1.829 0.072 C05 YHX 5 YHX C06 C06 C 0 1 Y N N -3.314 -19.241 15.718 0.571 -2.230 0.077 C06 YHX 6 YHX N07 N07 N 1 1 Y N N -4.096 -18.287 16.234 1.552 -1.360 0.041 N07 YHX 7 YHX O08 O08 O -1 1 N N N -4.164 -18.138 17.520 2.890 -1.823 0.048 O08 YHX 8 YHX C09 C09 C 0 1 Y N N -4.831 -17.458 15.416 1.314 -0.044 -0.003 C09 YHX 9 YHX C10 C10 C 0 1 Y N N -4.797 -17.573 14.053 -0.021 0.430 -0.016 C10 YHX 10 YHX C11 C11 C 0 1 Y N N -5.596 -16.670 13.277 -0.266 1.812 -0.069 C11 YHX 11 YHX C12 C12 C 0 1 Y N N -6.385 -15.701 13.896 0.782 2.680 -0.111 C12 YHX 12 YHX C13 C13 C 0 1 Y N N -6.410 -15.597 15.286 2.096 2.215 -0.103 C13 YHX 13 YHX C14 C14 C 0 1 Y N N -5.643 -16.466 16.049 2.369 0.883 -0.042 C14 YHX 14 YHX H05 H05 H 0 1 N N N -2.592 -20.192 13.935 -1.550 -2.569 0.102 H05 YHX 15 YHX H06 H06 H 0 1 N N N -2.744 -19.881 16.376 0.803 -3.284 0.112 H06 YHX 16 YHX H14 H14 H 0 1 N N N -5.660 -16.393 17.126 3.393 0.540 -0.036 H14 YHX 17 YHX H11 H11 H 0 1 N N N -5.587 -16.741 12.199 -1.280 2.184 -0.076 H11 YHX 18 YHX H12 H12 H 0 1 N N N -6.979 -15.028 13.296 0.593 3.742 -0.152 H12 YHX 19 YHX H13 H13 H 0 1 N N N -7.021 -14.846 15.765 2.910 2.924 -0.138 H13 YHX 20 # 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 YHX O01 N02 SING N N 1 YHX N02 O03 DOUB N N 2 YHX N02 C04 SING N N 3 YHX C04 C05 DOUB Y N 4 YHX C04 C10 SING Y N 5 YHX C05 C06 SING Y N 6 YHX C06 N07 DOUB Y N 7 YHX N07 O08 SING N N 8 YHX N07 C09 SING Y N 9 YHX C09 C10 DOUB Y N 10 YHX C09 C14 SING Y N 11 YHX C10 C11 SING Y N 12 YHX C11 C12 DOUB Y N 13 YHX C12 C13 SING Y N 14 YHX C13 C14 DOUB Y N 15 YHX C05 H05 SING N N 16 YHX C06 H06 SING N N 17 YHX C14 H14 SING N N 18 YHX C11 H11 SING N N 19 YHX C12 H12 SING N N 20 YHX C13 H13 SING N N 21 # 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 YHX SMILES ACDLabs 12.01 "[O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2" YHX InChI InChI 1.03 "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" YHX InChIKey InChI 1.03 YHQDZJICGQWFHK-UHFFFAOYSA-N YHX SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" YHX SMILES CACTVS 3.385 "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" YHX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]" YHX SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(cc[n+]2[O-])[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 YHX "SYSTEMATIC NAME" ACDLabs 12.01 "4-nitroquinoline 1-oxide" YHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-nitro-1-oxidanidyl-quinolin-1-ium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YHX "Create component" 2013-05-13 EBI YHX "Initial release" 2014-05-28 RCSB YHX "Modify descriptor" 2014-09-05 RCSB #