data_NIX # _chem_comp.id NIX _chem_comp.name "NALIDIXIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-26 _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 232.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NIX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2BQ2 _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 NIX N1 N1 N 0 1 Y N N 0.370 8.832 3.634 0.201 1.351 -0.261 N1 NIX 1 NIX C2 C2 C 0 1 Y N N 1.716 8.700 3.396 -1.136 1.265 -0.230 C2 NIX 2 NIX C3 C3 C 0 1 Y N N 2.276 8.551 2.151 -1.794 0.062 -0.072 C3 NIX 3 NIX C4 C4 C 0 1 Y N N 1.447 8.522 0.965 -0.996 -1.169 0.065 C4 NIX 4 NIX O4 O4 O 0 1 N N N 1.882 8.392 -0.192 -1.526 -2.257 0.206 O4 NIX 5 NIX C4A C4A C 0 1 Y N N 0.003 8.664 1.212 0.470 -1.026 0.024 C4A NIX 6 NIX C5 C5 C 0 1 Y N N -0.905 8.651 0.128 1.311 -2.134 0.145 C5 NIX 7 NIX C6 C6 C 0 1 Y N N -2.266 8.785 0.363 2.677 -1.920 0.097 C6 NIX 8 NIX C7 C7 C 0 1 Y N N -2.718 8.933 1.705 3.156 -0.630 -0.068 C7 NIX 9 NIX N8 N8 N 0 1 Y N N -1.884 8.950 2.766 2.343 0.399 -0.180 N8 NIX 10 NIX C8A C8A C 0 1 Y N N -0.528 8.817 2.533 1.023 0.254 -0.146 C8A NIX 11 NIX C9 C9 C 0 1 N N N -4.193 9.076 1.928 4.644 -0.400 -0.121 C9 NIX 12 NIX C1E C1E C 0 1 N N N -0.096 8.984 5.008 0.813 2.671 -0.432 C1E NIX 13 NIX C2E C2E C 0 1 N N N -0.339 10.423 5.430 1.049 3.305 0.940 C2E NIX 14 NIX C1L C1L C 0 1 N N N 3.746 8.427 2.122 -3.262 0.010 -0.043 C1L NIX 15 NIX O1L O1L O 0 1 N N N 4.413 8.461 3.187 -3.892 -1.172 0.111 O1L NIX 16 NIX O2L O2L O 0 1 N Y N 4.314 8.279 0.894 -3.909 1.033 -0.158 O2L NIX 17 NIX H2 H2 H 0 1 N N N 2.380 8.714 4.247 -1.719 2.168 -0.331 H2 NIX 18 NIX H5 H5 H 0 1 N N N -0.540 8.537 -0.882 0.908 -3.128 0.274 H5 NIX 19 NIX H6 H6 H 0 1 N N N -2.969 8.777 -0.457 3.362 -2.750 0.187 H6 NIX 20 NIX H91 H91 H 0 1 N N N -4.716 8.217 1.483 4.986 -0.468 -1.154 H91 NIX 21 NIX H92 H92 H 0 1 N N N -4.546 10.005 1.457 4.873 0.591 0.273 H92 NIX 22 NIX H93 H93 H 0 1 N N N -4.399 9.111 3.008 5.150 -1.155 0.480 H93 NIX 23 NIX HE11 1HE1 H 0 0 N N N 0.700 8.592 5.659 0.149 3.306 -1.017 HE11 NIX 24 NIX HE21 1HE2 H 0 0 N N N -1.046 8.438 5.105 1.765 2.565 -0.951 HE21 NIX 25 NIX HE12 2HE1 H 0 0 N N N -1.284 10.778 4.994 1.504 4.287 0.813 HE12 NIX 26 NIX HE22 2HE2 H 0 0 N N N 0.489 11.054 5.075 0.096 3.411 1.460 HE22 NIX 27 NIX HE32 2HE3 H 0 0 N N N -0.398 10.479 6.527 1.713 2.669 1.525 HE32 NIX 28 NIX H2L1 1H2L H 0 0 N N N 5.257 8.210 0.987 ? ? ? H2L1 NIX 29 # 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 NIX N1 C2 SING Y N 1 NIX N1 C8A SING Y N 2 NIX N1 C1E SING N N 3 NIX C2 C3 DOUB Y N 4 NIX C2 H2 SING N N 5 NIX C3 C4 SING Y N 6 NIX C3 C1L SING N N 7 NIX C4 O4 DOUB N N 8 NIX C4 C4A SING Y N 9 NIX C4A C5 DOUB Y N 10 NIX C4A C8A SING Y N 11 NIX C5 C6 SING Y N 12 NIX C5 H5 SING N N 13 NIX C6 C7 DOUB Y N 14 NIX C6 H6 SING N N 15 NIX C7 N8 SING Y N 16 NIX C7 C9 SING N N 17 NIX N8 C8A DOUB Y N 18 NIX C9 H91 SING N N 19 NIX C9 H92 SING N N 20 NIX C9 H93 SING N N 21 NIX C1E C2E SING N N 22 NIX C1E HE11 SING N N 23 NIX C1E HE21 SING N N 24 NIX C2E HE12 SING N N 25 NIX C2E HE22 SING N N 26 NIX C2E HE32 SING N N 27 NIX C1L O1L DOUB N N 28 NIX C1L O2L SING N N 29 NIX O2L H2L1 SING N N 30 # 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 NIX SMILES ACDLabs 10.04 "O=C2c1c(nc(cc1)C)N(C=C2C(=O)O)CC" NIX SMILES_CANONICAL CACTVS 3.341 "CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12" NIX SMILES CACTVS 3.341 "CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12" NIX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O" NIX SMILES "OpenEye OEToolkits" 1.5.0 "CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O" NIX InChI InChI 1.03 "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)" NIX InChIKey InChI 1.03 MHWLWQUZZRMNGJ-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 NIX "SYSTEMATIC NAME" ACDLabs 10.04 "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" NIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIX "Create component" 2005-04-26 EBI NIX "Modify descriptor" 2011-06-04 RCSB #