data_4BA # _chem_comp.id 4BA _chem_comp.name "4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 223.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BA _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 1FAV _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4BA N N4C N 0 1 N N N Y Y N 4.456 2.042 71.358 -0.002 -0.074 1.579 N4C 4BA 1 4BA C5C C5C C 0 1 N N N N N N 5.752 1.745 70.781 -0.038 0.387 2.973 C5C 4BA 2 4BA C6C C6C C 0 1 N N N N N N 6.737 1.758 71.924 0.077 -0.815 3.912 C6C 4BA 3 4BA C7C C7C C 0 1 N N N N N N 8.138 1.857 71.411 0.040 -0.341 5.342 C7C 4BA 4 4BA O8C O8C O 0 1 N N N N N N 8.512 1.522 70.153 0.127 -1.228 6.346 O8C 4BA 5 4BA O9C O9C O 0 1 N N N N N N 8.841 2.358 72.260 -0.066 0.837 5.586 O9C 4BA 6 4BA C1D C1D C 0 1 Y N N Y N N 3.551 0.257 71.052 -0.087 0.718 -0.715 C1D 4BA 7 4BA C2D C2D C 0 1 Y N N Y N N 2.582 0.831 70.063 -1.268 0.423 -1.373 C2D 4BA 8 4BA C3D C3D C 0 1 Y N N Y N N 2.394 0.177 68.750 -1.248 0.052 -2.701 C3D 4BA 9 4BA C4D C4D C 0 1 Y N N Y N N 3.170 -1.050 68.409 -0.032 -0.025 -3.383 C4D 4BA 10 4BA C5D C5D C 0 1 Y N N Y N N 4.135 -1.644 69.400 1.156 0.273 -2.713 C5D 4BA 11 4BA C6D C6D C 0 1 Y N N Y N N 4.316 -0.988 70.732 1.121 0.648 -1.386 C6D 4BA 12 4BA C7D C7D C 0 1 N N N Y N N 3.820 1.037 72.282 -0.117 1.122 0.735 C7D 4BA 13 4BA C C C 0 1 N N N Y N Y 3.029 -1.629 67.019 -0.003 -0.422 -4.805 C 4BA 14 4BA O O O 0 1 N N N Y N Y 2.275 -1.072 66.216 -1.038 -0.681 -5.385 O 4BA 15 4BA OXT O2 O 0 1 N Y N Y N Y 4.160 -2.192 66.636 1.171 -0.496 -5.460 O2 4BA 16 4BA H HN4 H 0 1 N Y N Y Y N 3.802 2.255 70.604 0.919 -0.452 1.423 HN4 4BA 17 4BA H15 H15 H 0 1 N N N N N N 5.768 0.797 70.192 -0.978 0.905 3.161 H15 4BA 18 4BA H25 H25 H 0 1 N N N N N N 6.032 2.429 69.946 0.793 1.068 3.152 H25 4BA 19 4BA H16 H16 H 0 1 N N N N N N 6.507 2.564 72.658 1.017 -1.333 3.725 H16 4BA 20 4BA H26 H26 H 0 1 N N N N N N 6.603 0.877 72.595 -0.754 -1.496 3.734 H26 4BA 21 4BA HO8 HO8 H 0 1 N N N N N N 9.402 1.584 69.827 0.104 -0.924 7.263 HO8 4BA 22 4BA HC2 HC2 H 0 1 N N N Y N N 2.004 1.739 70.302 -2.208 0.483 -0.844 HC2 4BA 23 4BA HC3 HC3 H 0 1 N N N Y N N 1.677 0.602 68.027 -2.171 -0.177 -3.213 HC3 4BA 24 4BA HC5 HC5 H 0 1 N N N Y N N 4.706 -2.554 69.151 2.100 0.215 -3.234 HC5 4BA 25 4BA HC6 HC6 H 0 1 N N N Y N N 5.009 -1.419 71.473 2.039 0.879 -0.867 HC6 4BA 26 4BA H17 H17 H 0 1 N N N Y N N 4.367 0.602 73.150 -1.056 1.631 0.951 H17 4BA 27 4BA H27 H27 H 0 1 N N N Y N N 3.009 1.317 72.994 0.716 1.794 0.942 H27 4BA 28 4BA HXT HO2 H 0 1 N Y N Y N Y 4.071 -2.555 65.762 1.191 -0.755 -6.391 HO2 4BA 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 4BA N C5C SING N N 1 4BA N C7D SING N N 2 4BA N H SING N N 3 4BA C5C C6C SING N N 4 4BA C5C H15 SING N N 5 4BA C5C H25 SING N N 6 4BA C6C C7C SING N N 7 4BA C6C H16 SING N N 8 4BA C6C H26 SING N N 9 4BA C7C O8C SING N N 10 4BA C7C O9C DOUB N N 11 4BA O8C HO8 SING N N 12 4BA C1D C2D DOUB Y N 13 4BA C1D C6D SING Y N 14 4BA C1D C7D SING N N 15 4BA C2D C3D SING Y N 16 4BA C2D HC2 SING N N 17 4BA C3D C4D DOUB Y N 18 4BA C3D HC3 SING N N 19 4BA C4D C5D SING Y N 20 4BA C4D C SING N N 21 4BA C5D C6D DOUB Y N 22 4BA C5D HC5 SING N N 23 4BA C6D HC6 SING N N 24 4BA C7D H17 SING N N 25 4BA C7D H27 SING N N 26 4BA C O DOUB N N 27 4BA C OXT SING N N 28 4BA OXT HXT SING N N 29 # 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 4BA SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)CNCCC(=O)O" 4BA SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCNCc1ccc(cc1)C(O)=O" 4BA SMILES CACTVS 3.341 "OC(=O)CCNCc1ccc(cc1)C(O)=O" 4BA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CNCCC(=O)O)C(=O)O" 4BA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CNCCC(=O)O)C(=O)O" 4BA InChI InChI 1.03 "InChI=1S/C11H13NO4/c13-10(14)5-6-12-7-8-1-3-9(4-2-8)11(15)16/h1-4,12H,5-7H2,(H,13,14)(H,15,16)" 4BA InChIKey InChI 1.03 DRKHULAQAPAOAI-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 4BA "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(2-carboxyethyl)amino]methyl}benzoic acid" 4BA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2-carboxyethylamino)methyl]benzoic 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 4BA "Create component" 2000-08-08 RCSB 4BA "Modify descriptor" 2011-06-04 RCSB 4BA "Modify backbone" 2023-11-03 PDBE #