data_3RG # _chem_comp.id 3RG _chem_comp.name "2-[(carboxymethyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-26 _chem_comp.pdbx_modified_date 2012-08-03 _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 195.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RG _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 3T40 _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 3RG C C C 0 1 N N N 15.003 4.370 9.593 -3.209 0.022 0.019 C 3RG 1 3RG N N N 0 1 N N N 14.391 2.172 10.368 -0.783 0.035 -0.037 N 3RG 2 3RG O O O 0 1 N N N 13.839 4.464 9.360 -3.106 -1.178 -0.078 O 3RG 3 3RG CA CA C 0 1 N N N 15.522 3.083 10.239 -1.974 0.884 0.055 CA 3RG 4 3RG OAB OAB O 0 1 N N N 12.951 -1.839 11.240 2.585 -2.447 0.137 OAB 3RG 5 3RG OAD OAD O 0 1 N N N 13.321 -0.245 9.707 0.396 -2.182 -0.128 OAD 3RG 6 3RG CAE CAE C 0 1 Y N N 12.727 2.831 13.989 1.878 2.559 -0.024 CAE 3RG 7 3RG CAF CAF C 0 1 Y N N 12.117 1.425 14.259 3.010 1.759 0.003 CAF 3RG 8 3RG CAG CAG C 0 1 Y N N 13.504 3.108 12.679 0.621 1.991 -0.038 CAG 3RG 9 3RG CAH CAH C 0 1 Y N N 12.283 0.297 13.209 2.892 0.387 0.012 CAH 3RG 10 3RG CAL CAL C 0 1 N N N 13.232 -0.525 10.859 1.492 -1.672 -0.004 CAL 3RG 11 3RG CAM CAM C 0 1 Y N N 13.670 1.976 11.631 0.481 0.609 -0.023 CAM 3RG 12 3RG CAN CAN C 0 1 Y N N 13.057 0.580 11.908 1.625 -0.205 -0.007 CAN 3RG 13 3RG OXT OXT O 0 1 N N N 15.819 5.511 9.600 -4.425 0.587 0.090 OXT 3RG 14 3RG HN HN H 0 1 N N N 13.706 2.510 9.723 -0.878 -0.928 -0.106 HN 3RG 15 3RG HA HA H 0 1 N N N 16.303 2.631 9.610 -1.991 1.578 -0.786 HA 3RG 16 3RG HAA HAA H 0 1 N N N 15.948 3.301 11.229 -1.949 1.445 0.989 HAA 3RG 17 3RG HOAB HOAB H 0 0 N N N 12.860 -2.381 10.465 2.447 -3.405 0.133 HOAB 3RG 18 3RG HAE HAE H 0 1 N N N 12.608 3.618 14.719 1.981 3.634 -0.031 HAE 3RG 19 3RG HAF HAF H 0 1 N N N 11.579 1.236 15.176 3.989 2.214 0.017 HAF 3RG 20 3RG HAG HAG H 0 1 N N N 13.928 4.084 12.496 -0.256 2.622 -0.059 HAG 3RG 21 3RG HAH HAH H 0 1 N N N 11.859 -0.680 13.388 3.777 -0.232 0.032 HAH 3RG 22 3RG HOXT HOXT H 0 0 N N N 15.294 6.277 9.401 -5.188 -0.007 0.063 HOXT 3RG 23 # 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 3RG O C DOUB N N 1 3RG C OXT SING N N 2 3RG C CA SING N N 3 3RG CA N SING N N 4 3RG N CAM SING N N 5 3RG N HN SING N N 6 3RG CA HA SING N N 7 3RG CA HAA SING N N 8 3RG CAL OAB SING N N 9 3RG OAB HOAB SING N N 10 3RG OAD CAL DOUB N N 11 3RG CAG CAE DOUB Y N 12 3RG CAE CAF SING Y N 13 3RG CAE HAE SING N N 14 3RG CAH CAF DOUB Y N 15 3RG CAF HAF SING N N 16 3RG CAM CAG SING Y N 17 3RG CAG HAG SING N N 18 3RG CAN CAH SING Y N 19 3RG CAH HAH SING N N 20 3RG CAL CAN SING N N 21 3RG CAM CAN DOUB Y N 22 3RG OXT HOXT SING N N 23 # 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 3RG SMILES ACDLabs 12.01 "O=C(O)c1ccccc1NCC(=O)O" 3RG InChI InChI 1.03 "InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)" 3RG InChIKey InChI 1.03 PJUXPMVQAZLJEX-UHFFFAOYSA-N 3RG SMILES_CANONICAL CACTVS 3.370 "OC(=O)CNc1ccccc1C(O)=O" 3RG SMILES CACTVS 3.370 "OC(=O)CNc1ccccc1C(O)=O" 3RG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)C(=O)O)NCC(=O)O" 3RG SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)C(=O)O)NCC(=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 3RG "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(carboxymethyl)amino]benzoic acid" 3RG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-(carboxymethylamino)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 3RG "Create component" 2011-07-26 RCSB #