data_3XH # _chem_comp.id 3XH _chem_comp.name "3-Hydroxyhippuric acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O4" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms "N-[(3-hydroxyphenyl)carbonyl]glycine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 G _chem_comp.three_letter_code 3XH _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 3E9K _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 3XH O11 O11 O 0 1 N N N 1.382 0.940 18.905 3.526 -1.416 0.012 O11 3XH 1 3XH C10 C10 C 0 1 N N N 1.487 -0.300 18.822 3.783 -0.235 0.007 C10 3XH 2 3XH O12 O12 O 0 1 N N N 2.270 -0.977 19.515 5.061 0.175 0.004 O12 3XH 3 3XH C9 C9 C 0 1 N N N 0.626 -1.046 17.841 2.667 0.778 -0.000 C9 3XH 4 3XH N8 N8 N 0 1 N N N -0.478 -0.256 17.322 1.377 0.084 -0.001 N8 3XH 5 3XH C7 C7 C 0 1 N N N -0.541 0.330 16.129 0.230 0.792 -0.007 C7 3XH 6 3XH O14 O14 O 0 1 N N N 0.366 0.246 15.320 0.266 2.007 -0.012 O14 3XH 7 3XH C6 C6 C 0 1 Y N N -1.784 1.074 15.755 -1.072 0.091 -0.008 C6 3XH 8 3XH C5 C5 C 0 1 Y N N -2.535 1.784 16.697 -1.116 -1.304 -0.002 C5 3XH 9 3XH C4 C4 C 0 1 Y N N -3.704 2.441 16.304 -2.333 -1.955 -0.003 C4 3XH 10 3XH C3 C3 C 0 1 Y N N -4.125 2.378 14.978 -3.510 -1.229 -0.009 C3 3XH 11 3XH C2 C2 C 0 1 Y N N -3.374 1.661 14.042 -3.476 0.158 -0.015 C2 3XH 12 3XH O13 O13 O 0 1 N N N -3.758 1.578 12.745 -4.636 0.866 -0.021 O13 3XH 13 3XH C1 C1 C 0 1 Y N N -2.209 1.008 14.431 -2.260 0.822 -0.009 C1 3XH 14 3XH HO12 HO12 H 0 0 N Y N 2.755 -0.404 20.097 5.742 -0.512 0.005 HO12 3XH 15 3XH H9 H9 H 0 1 N N N 1.257 -1.351 16.993 2.741 1.406 0.887 H9 3XH 16 3XH H9A H9A H 0 1 N N N 0.191 -1.903 18.375 2.746 1.399 -0.892 H9A 3XH 17 3XH HN8 HN8 H 0 1 N N N -1.270 -0.141 17.922 1.348 -0.886 0.003 HN8 3XH 18 3XH H5 H5 H 0 1 N N N -2.212 1.825 17.727 -0.199 -1.874 0.003 H5 3XH 19 3XH H4 H4 H 0 1 N N N -4.281 2.997 17.028 -2.366 -3.034 0.001 H4 3XH 20 3XH H3 H3 H 0 1 N N N -5.030 2.882 14.673 -4.459 -1.744 -0.010 H3 3XH 21 3XH HO13 HO13 H 0 0 N N N -4.707 1.559 12.696 -4.974 1.075 0.860 HO13 3XH 22 3XH H1 H1 H 0 1 N N N -1.635 0.450 13.706 -2.232 1.901 -0.013 H1 3XH 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 3XH C10 O11 DOUB N N 1 3XH C9 C10 SING N N 2 3XH C10 O12 SING N N 3 3XH O12 HO12 SING N N 4 3XH N8 C9 SING N N 5 3XH C9 H9 SING N N 6 3XH C9 H9A SING N N 7 3XH C7 N8 SING N N 8 3XH N8 HN8 SING N N 9 3XH O14 C7 DOUB N N 10 3XH C6 C7 SING N N 11 3XH C1 C6 DOUB Y N 12 3XH C6 C5 SING Y N 13 3XH C4 C5 DOUB Y N 14 3XH C5 H5 SING N N 15 3XH C3 C4 SING Y N 16 3XH C4 H4 SING N N 17 3XH C2 C3 DOUB Y N 18 3XH C3 H3 SING N N 19 3XH O13 C2 SING N N 20 3XH C2 C1 SING Y N 21 3XH O13 HO13 SING N N 22 3XH C1 H1 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 3XH SMILES ACDLabs 10.04 "O=C(c1cc(O)ccc1)NCC(=O)O" 3XH SMILES_CANONICAL CACTVS 3.341 "OC(=O)CNC(=O)c1cccc(O)c1" 3XH SMILES CACTVS 3.341 "OC(=O)CNC(=O)c1cccc(O)c1" 3XH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)C(=O)NCC(=O)O" 3XH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)O)C(=O)NCC(=O)O" 3XH InChI InChI 1.03 "InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" 3XH InChIKey InChI 1.03 XDOFWFNMYJRHEW-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 3XH "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3-hydroxyphenyl)carbonyl]glycine" 3XH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(3-hydroxyphenyl)carbonylamino]ethanoic 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 3XH "Create component" 2008-08-26 RCSB 3XH "Modify aromatic_flag" 2011-06-04 RCSB 3XH "Modify descriptor" 2011-06-04 RCSB 3XH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3XH _pdbx_chem_comp_synonyms.name "N-[(3-hydroxyphenyl)carbonyl]glycine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##