data_BA5 # _chem_comp.id BA5 _chem_comp.name "methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms XZ462 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 235.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BA5 _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 6ELI _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 BA5 C2 C1 C 0 1 N N N 12.427 21.337 14.633 -0.006 -1.215 0.004 C2 BA5 1 BA5 C3 C2 C 0 1 Y N N 12.993 20.125 14.126 1.411 -0.834 -0.006 C3 BA5 2 BA5 C4 C3 C 0 1 Y N N 12.418 19.517 13.057 1.758 0.530 0.002 C4 BA5 3 BA5 C6 C4 C 0 1 Y N N 13.990 17.794 13.054 4.003 -0.010 -0.023 C6 BA5 4 BA5 C7 C5 C 0 1 Y N N 14.633 18.361 14.158 3.734 -1.370 -0.032 C7 BA5 5 BA5 C8 C6 C 0 1 Y N N 14.150 19.545 14.724 2.421 -1.802 -0.023 C8 BA5 6 BA5 C9 C7 C 0 1 N N N 11.286 21.838 13.990 -0.963 -0.189 0.015 C9 BA5 7 BA5 C10 C8 C 0 1 N N N 10.630 23.135 14.486 -2.392 -0.511 0.019 C10 BA5 8 BA5 C12 C9 C 0 1 N N N 8.906 24.567 14.652 -4.703 0.082 -0.078 C12 BA5 9 BA5 C14 C10 C 0 1 N N N 10.750 21.147 12.884 -0.534 1.161 0.021 C14 BA5 10 BA5 N1 N1 N 0 1 N N N 13.027 21.996 15.780 -0.383 -2.530 -0.002 N1 BA5 11 BA5 N5 N2 N 0 1 Y N N 12.920 18.363 12.532 3.036 0.884 -0.007 N5 BA5 12 BA5 O11 O1 O 0 1 N N N 9.505 23.387 14.196 -3.305 0.475 -0.090 O11 BA5 13 BA5 O13 O2 O 0 1 N N N 11.343 24.057 15.266 -2.754 -1.668 0.122 O13 BA5 14 BA5 N15 N3 N 0 1 N N N 11.314 20.032 12.451 0.769 1.488 0.018 N15 BA5 15 BA5 O16 O3 O 0 1 N N N 10.771 19.354 11.352 1.135 2.856 0.025 O16 BA5 16 BA5 O17 O4 O 0 1 N N N 9.614 21.613 12.216 -1.368 2.049 0.030 O17 BA5 17 BA5 H1 H1 H 0 1 N N N 14.373 16.880 12.624 5.030 0.324 -0.030 H1 BA5 18 BA5 H2 H2 H 0 1 N N N 15.507 17.883 14.576 4.543 -2.085 -0.046 H2 BA5 19 BA5 H3 H3 H 0 1 N N N 14.632 20.000 15.577 2.182 -2.855 -0.028 H3 BA5 20 BA5 H4 H4 H 0 1 N N N 7.872 24.621 14.281 -4.898 -0.592 -0.912 H4 BA5 21 BA5 H5 H5 H 0 1 N N N 8.902 24.575 15.752 -4.930 -0.425 0.860 H5 BA5 22 BA5 H6 H6 H 0 1 N N N 9.474 25.433 14.281 -5.330 0.969 -0.173 H6 BA5 23 BA5 H7 H7 H 0 1 N N N 13.826 21.477 16.083 0.287 -3.226 -0.095 H7 BA5 24 BA5 H8 H8 H 0 1 N N N 13.308 22.921 15.524 -1.319 -2.767 0.086 H8 BA5 25 BA5 H9 H9 H 0 1 N N N 10.007 19.822 11.037 0.384 3.464 0.032 H9 BA5 26 # # 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 BA5 O16 N15 SING N N 1 BA5 O17 C14 DOUB N N 2 BA5 N15 C14 SING N N 3 BA5 N15 C4 SING N N 4 BA5 N5 C6 DOUB Y N 5 BA5 N5 C4 SING Y N 6 BA5 C14 C9 SING N N 7 BA5 C6 C7 SING Y N 8 BA5 C4 C3 DOUB Y N 9 BA5 C9 C10 SING N N 10 BA5 C9 C2 DOUB N N 11 BA5 C3 C2 SING N N 12 BA5 C3 C8 SING Y N 13 BA5 C7 C8 DOUB Y N 14 BA5 O11 C10 SING N N 15 BA5 O11 C12 SING N N 16 BA5 C10 O13 DOUB N N 17 BA5 C2 N1 SING N N 18 BA5 C6 H1 SING N N 19 BA5 C7 H2 SING N N 20 BA5 C8 H3 SING N N 21 BA5 C12 H4 SING N N 22 BA5 C12 H5 SING N N 23 BA5 C12 H6 SING N N 24 BA5 N1 H7 SING N N 25 BA5 N1 H8 SING N N 26 BA5 O16 H9 SING N N 27 # # 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 BA5 InChI InChI 1.03 "InChI=1S/C10H9N3O4/c1-17-10(15)6-7(11)5-3-2-4-12-8(5)13(16)9(6)14/h2-4,16H,11H2,1H3" BA5 InChIKey InChI 1.03 DNQZHISFLXUWFF-UHFFFAOYSA-N BA5 SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1=C(N)c2cccnc2N(O)C1=O" BA5 SMILES CACTVS 3.385 "COC(=O)C1=C(N)c2cccnc2N(O)C1=O" BA5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)C1=C(c2cccnc2N(C1=O)O)N" BA5 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C1=C(c2cccnc2N(C1=O)O)N" # _pdbx_chem_comp_identifier.comp_id BA5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BA5 "Create component" 2017-09-29 EBI BA5 "Initial release" 2018-04-11 RCSB BA5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BA5 _pdbx_chem_comp_synonyms.name XZ462 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##