data_PAB # _chem_comp.id PAB _chem_comp.name "4-AMINOBENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 137.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PAB _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 N _chem_comp.pdbx_model_coordinates_db_code 1IUU _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 PAB "C1'" "C1'" C 0 1 N N N 17.424 96.945 45.425 -0.065 -0.000 -2.089 "C1'" PAB 1 PAB "O1'" "O1'" O 0 1 N N N 18.215 97.673 46.015 -1.130 0.000 -2.674 "O1'" PAB 2 PAB "O2'" "O2'" O 0 1 N N N 16.467 97.534 44.897 1.086 -0.000 -2.787 "O2'" PAB 3 PAB C1 C1 C 0 1 Y N N 17.533 95.526 45.379 -0.034 0.000 -0.615 C1 PAB 4 PAB C2 C2 C 0 1 Y N N 18.560 94.822 45.976 -1.230 0.000 0.110 C2 PAB 5 PAB C3 C3 C 0 1 Y N N 18.583 93.464 45.987 -1.197 0.000 1.481 C3 PAB 6 PAB C4 C4 C 0 1 Y N N 17.561 92.739 45.393 0.023 -0.001 2.150 C4 PAB 7 PAB C5 C5 C 0 1 Y N N 16.528 93.412 44.797 1.215 0.003 1.430 C5 PAB 8 PAB C6 C6 C 0 1 Y N N 16.524 94.783 44.795 1.189 -0.001 0.059 C6 PAB 9 PAB N4 N4 N 0 1 N N N 17.539 91.413 45.357 0.052 -0.001 3.540 N4 PAB 10 PAB "HO2'" "'HO2" H 0 0 N N N 15.854 96.970 44.439 1.066 -0.001 -3.754 "HO2'" PAB 11 PAB H2 H2 H 0 1 N N N 19.390 95.362 46.460 -2.177 0.001 -0.407 H2 PAB 12 PAB H3 H3 H 0 1 N N N 19.428 92.951 46.476 -2.120 0.000 2.042 H3 PAB 13 PAB H5 H5 H 0 1 N N N 15.704 92.853 44.321 2.160 0.003 1.952 H5 PAB 14 PAB H6 H6 H 0 1 N N N 15.682 95.304 44.308 2.114 -0.002 -0.498 H6 PAB 15 PAB HN41 1HN4 H 0 0 N N N 16.787 90.879 44.920 0.902 -0.002 4.007 HN41 PAB 16 PAB HN42 2HN4 H 0 0 N N N 17.629 91.080 46.317 -0.777 0.002 4.042 HN42 PAB 17 # 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 PAB "C1'" "O1'" DOUB N N 1 PAB "C1'" "O2'" SING N N 2 PAB "C1'" C1 SING N N 3 PAB "O2'" "HO2'" SING N N 4 PAB C1 C2 SING Y N 5 PAB C1 C6 DOUB Y N 6 PAB C2 C3 DOUB Y N 7 PAB C2 H2 SING N N 8 PAB C3 C4 SING Y N 9 PAB C3 H3 SING N N 10 PAB C4 C5 DOUB Y N 11 PAB C4 N4 SING N N 12 PAB C5 C6 SING Y N 13 PAB C5 H5 SING N N 14 PAB C6 H6 SING N N 15 PAB N4 HN41 SING N N 16 PAB N4 HN42 SING N N 17 # 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 PAB SMILES ACDLabs 10.04 "O=C(O)c1ccc(N)cc1" PAB SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(cc1)C(O)=O" PAB SMILES CACTVS 3.341 "Nc1ccc(cc1)C(O)=O" PAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)N" PAB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)N" PAB InChI InChI 1.03 "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)" PAB InChIKey InChI 1.03 ALYNCZNDIQEVRV-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 PAB "SYSTEMATIC NAME" ACDLabs 10.04 "4-aminobenzoic acid" PAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-aminobenzoic 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 PAB "Create component" 1999-07-08 RCSB PAB "Modify descriptor" 2011-06-04 RCSB #