data_UP8 # _chem_comp.id UP8 _chem_comp.name "3-AMINOBENZENE-1,2-DICARBOXYLIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2015-12-18 _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 181.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UP8 _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 5FPS _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 UP8 N1 N1 N 0 1 N N N 54.603 15.980 -66.567 2.880 -0.568 0.035 N1 UP8 1 UP8 C2 C2 C 0 1 Y N N 55.264 14.871 -67.093 1.814 0.321 0.013 C2 UP8 2 UP8 C3 C3 C 0 1 Y N N 54.768 14.257 -68.251 2.050 1.693 -0.021 C3 UP8 3 UP8 C4 C4 C 0 1 Y N N 55.404 13.159 -68.798 0.994 2.581 -0.043 C4 UP8 4 UP8 C5 C5 C 0 1 Y N N 56.540 12.642 -68.209 -0.312 2.122 -0.033 C5 UP8 5 UP8 C6 C6 C 0 1 Y N N 57.071 13.214 -67.049 -0.573 0.757 0.001 C6 UP8 6 UP8 C7 C7 C 0 1 N N N 58.330 12.578 -66.495 -1.968 0.268 0.013 C7 UP8 7 UP8 O8 O8 O 0 1 N N N 59.360 12.640 -67.203 -2.193 -0.925 0.043 O8 UP8 8 UP8 O9 O9 O 0 1 N N N 58.277 12.027 -65.364 -2.990 1.145 -0.010 O9 UP8 9 UP8 C10 C10 C 0 1 Y N N 56.439 14.334 -66.484 0.499 -0.159 0.019 C10 UP8 10 UP8 C11 C11 C 0 1 N N N 57.000 14.979 -65.225 0.237 -1.608 0.048 C11 UP8 11 UP8 O12 O12 O 0 1 N N N 56.181 15.364 -64.349 0.121 -2.296 -1.105 O12 UP8 12 UP8 O13 O13 O 0 1 N N N 58.246 15.092 -65.131 0.125 -2.184 1.112 O13 UP8 13 UP8 H11N H11N H 0 0 N N N 55.081 16.296 -65.747 3.790 -0.234 0.027 H11N UP8 14 UP8 H12N H12N H 0 0 N N N 54.588 16.713 -67.247 2.714 -1.523 0.063 H12N UP8 15 UP8 H3 H3 H 0 1 N N N 53.878 14.647 -68.722 3.064 2.064 -0.029 H3 UP8 16 UP8 H4 H4 H 0 1 N N N 55.009 12.702 -69.693 1.189 3.643 -0.070 H4 UP8 17 UP8 H5 H5 H 0 1 N N N 57.025 11.784 -68.650 -1.130 2.826 -0.050 H5 UP8 18 UP8 H9 H9 H 0 1 N N N 59.131 11.674 -65.143 -3.885 0.778 -0.001 H9 UP8 19 UP8 H12 H12 H 0 1 N N N 56.654 15.747 -63.619 -0.051 -3.245 -1.035 H12 UP8 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 UP8 N1 C2 SING N N 1 UP8 C2 C3 SING Y N 2 UP8 C2 C10 DOUB Y N 3 UP8 C3 C4 DOUB Y N 4 UP8 C4 C5 SING Y N 5 UP8 C5 C6 DOUB Y N 6 UP8 C6 C7 SING N N 7 UP8 C6 C10 SING Y N 8 UP8 C7 O8 DOUB N N 9 UP8 C7 O9 SING N N 10 UP8 C10 C11 SING N N 11 UP8 C11 O12 SING N N 12 UP8 C11 O13 DOUB N N 13 UP8 N1 H11N SING N N 14 UP8 N1 H12N SING N N 15 UP8 C3 H3 SING N N 16 UP8 C4 H4 SING N N 17 UP8 C5 H5 SING N N 18 UP8 O9 H9 SING N N 19 UP8 O12 H12 SING N N 20 # 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 UP8 InChI InChI 1.03 "InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)" UP8 InChIKey InChI 1.03 WGLQHUKCXBXUDV-UHFFFAOYSA-N UP8 SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(C(O)=O)c1C(O)=O" UP8 SMILES CACTVS 3.385 "Nc1cccc(C(O)=O)c1C(O)=O" UP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)N)C(=O)O)C(=O)O" UP8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)N)C(=O)O)C(=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 UP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanylphthalic 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 UP8 "Create component" 2015-12-02 EBI UP8 "Initial release" 2015-12-23 RCSB #