data_FE3 # _chem_comp.id FE3 _chem_comp.name "4-(2-aminoethyl)-3-chlorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-14 _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 199.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FE3 _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 2K1Q _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 FE3 N N N 0 1 N N N Y Y N 7.647 -0.935 -1.390 -4.539 1.064 0.523 N FE3 1 FE3 CA CA C 0 1 N N N N N N 6.488 -0.159 -0.858 -3.096 0.882 0.730 CA FE3 2 FE3 CB CB C 0 1 N N N N N N 6.925 0.280 0.539 -2.398 0.756 -0.625 CB FE3 3 FE3 CG CG C 0 1 Y N N N N N 8.064 1.265 0.420 -0.918 0.569 -0.412 CG FE3 4 FE3 CD1 CD1 C 0 1 Y N N N N N 9.401 0.796 0.322 -0.410 -0.698 -0.181 CD1 FE3 5 FE3 CLD1 CLD1 CL 0 0 N N N N N N 9.686 -0.687 0.338 -1.478 -2.066 -0.136 CLD1 FE3 6 FE3 CD2 CD2 C 0 1 Y N N N N N 7.797 2.659 0.405 -0.072 1.663 -0.455 CD2 FE3 7 FE3 CE1 CE1 C 0 1 Y N N N N N 10.471 1.725 0.210 0.946 -0.876 0.015 CE1 FE3 8 FE3 CE2 CE2 C 0 1 Y N N N N N 8.866 3.587 0.293 1.283 1.499 -0.262 CE2 FE3 9 FE3 CZ CZ C 0 1 Y N N N N N 10.208 3.124 0.195 1.803 0.225 -0.022 CZ FE3 10 FE3 CF CF C 0 1 N N N N N N 11.259 4.033 0.092 3.254 0.043 0.186 CF FE3 11 FE3 OF1 OF1 O 0 1 N N N N N N 10.985 5.225 0.078 3.704 -1.067 0.390 OF1 FE3 12 FE3 OF2 OF2 O 0 1 N N N N N N 12.395 3.612 0.254 4.078 1.107 0.151 OF2 FE3 13 FE3 HN HN H 0 1 N N N Y Y N 7.513 -1.109 -2.366 -4.923 0.312 -0.028 HN FE3 14 FE3 H1A H1A H 0 1 N N N N N N 5.565 -0.756 -0.835 -2.695 1.742 1.267 H1A FE3 15 FE3 H2A H2A H 0 1 N N N N N N 6.267 0.710 -1.495 -2.924 -0.023 1.313 H2A FE3 16 FE3 H1B H1B H 0 1 N N N N N N 7.256 -0.598 1.114 -2.800 -0.104 -1.162 H1B FE3 17 FE3 H2B H2B H 0 1 N N N N N N 6.079 0.757 1.056 -2.570 1.661 -1.208 H2B FE3 18 FE3 HD2 HD2 H 0 1 N N N N N N 6.780 3.014 0.479 -0.475 2.648 -0.641 HD2 FE3 19 FE3 HE1 HE1 H 0 1 N N N N N N 11.488 1.368 0.136 1.342 -1.864 0.195 HE1 FE3 20 FE3 HE2 HE2 H 0 1 N N N N N N 8.660 4.647 0.282 1.942 2.354 -0.296 HE2 FE3 21 FE3 HNA HNA H 0 1 N Y N Y Y N 8.488 -0.411 -1.257 -5.023 1.150 1.404 HNA FE3 22 FE3 HOF2 HOF2 H 0 0 N N N N N N 12.992 4.343 0.361 5.020 0.938 0.293 HOF2 FE3 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 FE3 N HN SING N N 1 FE3 N CA SING N N 2 FE3 N HNA SING N N 3 FE3 H2A CA SING N N 4 FE3 CA H1A SING N N 5 FE3 CA CB SING N N 6 FE3 CG CB SING N N 7 FE3 CB H2B SING N N 8 FE3 CB H1B SING N N 9 FE3 CD1 CG DOUB Y N 10 FE3 CD2 CG SING Y N 11 FE3 CE1 CD1 SING Y N 12 FE3 CD1 CLD1 SING N N 13 FE3 CE2 CD2 DOUB Y N 14 FE3 CD2 HD2 SING N N 15 FE3 HE1 CE1 SING N N 16 FE3 CZ CE1 DOUB Y N 17 FE3 CZ CE2 SING Y N 18 FE3 HE2 CE2 SING N N 19 FE3 CF CZ SING N N 20 FE3 OF1 CF DOUB N N 21 FE3 CF OF2 SING N N 22 FE3 OF2 HOF2 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 FE3 SMILES ACDLabs 10.04 "Clc1cc(ccc1CCN)C(=O)O" FE3 SMILES_CANONICAL CACTVS 3.341 "NCCc1ccc(cc1Cl)C(O)=O" FE3 SMILES CACTVS 3.341 "NCCc1ccc(cc1Cl)C(O)=O" FE3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)Cl)CCN" FE3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)Cl)CCN" FE3 InChI InChI 1.03 "InChI=1S/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)" FE3 InChIKey InChI 1.03 YJVHGANWEFKXDQ-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 FE3 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-aminoethyl)-3-chlorobenzoic acid" FE3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethyl)-3-chloro-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 FE3 "Create component" 2008-03-14 RCSB FE3 "Modify aromatic_flag" 2011-06-04 RCSB FE3 "Modify descriptor" 2011-06-04 RCSB FE3 "Modify backbone" 2023-11-03 PDBE #