data_12T # _chem_comp.id 12T _chem_comp.name "2-aminobenzene-1,4-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 2010-12-14 _chem_comp.pdbx_modified_date 2011-12-30 _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 12T _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 3PYX _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 12T NAA NAA N 0 1 N N N 24.748 41.598 32.326 1.390 -2.171 0.033 NAA 12T 1 12T OAB OAB O 0 1 N N N 24.146 43.920 27.910 -3.725 1.137 -0.018 OAB 12T 2 12T OAC OAC O 0 1 N N N 23.361 37.887 31.569 3.402 -0.681 -0.102 OAC 12T 3 12T OAD OAD O 0 1 N N N 25.347 42.566 26.730 -3.542 -1.074 0.020 OAD 12T 4 12T OAE OAE O 0 1 N N N 24.935 38.963 32.660 3.340 1.529 0.091 OAE 12T 5 12T CAF CAF C 0 1 Y N N 24.342 40.510 28.350 -0.881 1.332 -0.023 CAF 12T 6 12T CAG CAG C 0 1 Y N N 24.193 39.518 29.297 0.493 1.411 -0.025 CAG 12T 7 12T CAH CAH C 0 1 Y N N 24.746 42.177 30.076 -0.756 -1.082 0.017 CAH 12T 8 12T CAI CAI C 0 1 N N N 24.741 42.872 27.727 -2.991 0.008 0.001 CAI 12T 9 12T CAJ CAJ C 0 1 N N N 24.192 38.820 31.705 2.735 0.330 -0.009 CAJ 12T 10 12T CAK CAK C 0 1 Y N N 24.608 41.200 31.039 0.630 -1.009 0.014 CAK 12T 11 12T CAL CAL C 0 1 Y N N 24.601 41.816 28.768 -1.513 0.086 -0.002 CAL 12T 12 12T CAM CAM C 0 1 Y N N 24.331 39.880 30.643 1.262 0.244 -0.007 CAM 12T 13 12T HNAA HNAA H 0 0 N N N 24.629 40.812 32.933 0.955 -3.033 0.131 HNAA 12T 14 12T HNAB HNAB H 0 0 N N N 25.661 41.985 32.458 2.355 -2.122 -0.056 HNAB 12T 15 12T HOAB HOAB H 0 0 N N N 24.230 44.471 27.141 -4.687 1.036 -0.016 HOAB 12T 16 12T HOAE HOAE H 0 0 N N N 24.789 38.261 33.284 4.307 1.535 0.085 HOAE 12T 17 12T HAF HAF H 0 1 N N N 24.259 40.279 27.298 -1.472 2.236 -0.034 HAF 12T 18 12T HAG HAG H 0 1 N N N 23.978 38.499 29.011 0.978 2.376 -0.042 HAG 12T 19 12T HAH HAH H 0 1 N N N 24.963 43.199 30.349 -1.246 -2.045 0.033 HAH 12T 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 12T CAK NAA SING N N 1 12T NAA HNAA SING N N 2 12T NAA HNAB SING N N 3 12T CAI OAB SING N N 4 12T OAB HOAB SING N N 5 12T OAC CAJ DOUB N N 6 12T OAD CAI DOUB N N 7 12T CAJ OAE SING N N 8 12T OAE HOAE SING N N 9 12T CAF CAL DOUB Y N 10 12T CAF CAG SING Y N 11 12T CAF HAF SING N N 12 12T CAG CAM DOUB Y N 13 12T CAG HAG SING N N 14 12T CAL CAH SING Y N 15 12T CAH CAK DOUB Y N 16 12T CAH HAH SING N N 17 12T CAI CAL SING N N 18 12T CAM CAJ SING N N 19 12T CAM CAK SING Y 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 12T SMILES ACDLabs 12.01 "O=C(O)c1cc(N)c(C(=O)O)cc1" 12T SMILES_CANONICAL CACTVS 3.370 "Nc1cc(ccc1C(O)=O)C(O)=O" 12T SMILES CACTVS 3.370 "Nc1cc(ccc1C(O)=O)C(O)=O" 12T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C(=O)O)N)C(=O)O" 12T SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C(=O)O)N)C(=O)O" 12T InChI InChI 1.03 "InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)" 12T InChIKey InChI 1.03 GPNNOCMCNFXRAO-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 12T "SYSTEMATIC NAME" ACDLabs 12.01 "2-aminobenzene-1,4-dicarboxylic acid" 12T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanylterephthalic 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 12T "Create component" 2010-12-14 RCSB 12T "Modify aromatic_flag" 2011-06-04 RCSB 12T "Modify descriptor" 2011-06-04 RCSB #