data_E5X # _chem_comp.id E5X _chem_comp.name "4-(hydroxymethyl)benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-24 _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 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5X _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 6L4Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 E5X CAD C1 C 0 1 Y N N N N N 3.123 60.271 7.459 -1.699 0.004 -0.310 CAD E5X 1 E5X CAE C2 C 0 1 Y N N N N N 2.071 58.048 8.748 1.057 -0.036 -0.045 CAE E5X 2 E5X CAF C3 C 0 1 Y N N N N N 3.070 59.047 6.803 -0.996 1.194 -0.252 CAF E5X 3 E5X CAG C4 C 0 1 Y N N N N N 2.648 60.388 8.761 -1.032 -1.206 -0.236 CAG E5X 4 E5X CAH C5 C 0 1 Y N N N N N 2.544 57.936 7.448 0.377 1.181 -0.120 CAH E5X 5 E5X CAI C6 C 0 1 Y N N N N N 2.121 59.273 9.406 0.341 -1.233 -0.104 CAI E5X 6 E5X CAJ C7 C 0 1 N N N N N N 3.650 61.369 6.798 -3.200 0.025 -0.448 CAJ E5X 7 E5X CAK C8 C 0 1 N N N Y N Y 1.544 56.927 9.376 2.527 -0.057 0.097 CAK E5X 8 E5X OAA O1 O 0 1 N N N N N N 3.411 61.213 5.396 -3.797 0.045 0.850 OAA E5X 9 E5X OAB O2 O 0 1 N Y N Y N Y 1.409 56.910 10.618 3.215 1.100 0.153 OAB E5X 10 E5X OAC O3 O 0 1 N N N Y N Y 1.196 55.939 8.694 3.116 -1.117 0.162 OAC E5X 11 E5X H1 H1 H 0 1 N N N N N N 3.438 58.960 5.791 -1.523 2.135 -0.310 H1 E5X 12 E5X H2 H2 H 0 1 N N N N N N 2.688 61.340 9.269 -1.587 -2.132 -0.282 H2 E5X 13 E5X H3 H3 H 0 1 N N N N N N 2.503 56.985 6.938 0.925 2.111 -0.074 H3 E5X 14 E5X H4 H4 H 0 1 N N N N N N 1.751 59.359 10.417 0.861 -2.178 -0.046 H4 E5X 15 E5X H5 H5 H 0 1 N N N N N N 4.732 61.431 6.985 -3.501 0.915 -1.000 H5 E5X 16 E5X H6 H6 H 0 1 N N N N N N 3.163 62.287 7.157 -3.528 -0.865 -0.985 H6 E5X 17 E5X H7 H7 H 0 1 N N N N N N 3.767 61.959 4.929 -4.764 0.060 0.838 H7 E5X 18 E5X H8 H8 H 0 1 N Y N Y N Y 1.030 56.080 10.885 4.175 1.036 0.246 H8 E5X 19 # 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 E5X OAA CAJ SING N N 1 E5X CAJ CAD SING N N 2 E5X CAF CAH DOUB Y N 3 E5X CAF CAD SING Y N 4 E5X CAH CAE SING Y N 5 E5X CAD CAG DOUB Y N 6 E5X OAC CAK DOUB N N 7 E5X CAE CAK SING N N 8 E5X CAE CAI DOUB Y N 9 E5X CAG CAI SING Y N 10 E5X CAK OAB SING N N 11 E5X CAF H1 SING N N 12 E5X CAG H2 SING N N 13 E5X CAH H3 SING N N 14 E5X CAI H4 SING N N 15 E5X CAJ H5 SING N N 16 E5X CAJ H6 SING N N 17 E5X OAA H7 SING N N 18 E5X OAB H8 SING N N 19 # 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 E5X InChI InChI 1.03 "InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)" E5X InChIKey InChI 1.03 WWYFPDXEIFBNKE-UHFFFAOYSA-N E5X SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(cc1)C(O)=O" E5X SMILES CACTVS 3.385 "OCc1ccc(cc1)C(O)=O" E5X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CO)C(=O)O" E5X SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CO)C(=O)O" # _pdbx_chem_comp_identifier.comp_id E5X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-(hydroxymethyl)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 E5X "Create component" 2019-10-24 PDBJ E5X "Initial release" 2020-07-15 RCSB E5X "Modify backbone" 2023-11-03 PDBE #