data_5PG # _chem_comp.id 5PG _chem_comp.name "(2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O3" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms N-METHYL-4-HYDROXY-PHENYLGLYCINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-29 _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 181.189 _chem_comp.one_letter_code G _chem_comp.three_letter_code 5PG _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 3IIQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5PG N N N 0 1 N N N Y Y N 12.571 38.065 -57.252 1.853 1.464 -0.014 N 5PG 1 5PG CA CA C 0 1 N N S Y N N 11.822 37.756 -56.038 1.322 0.196 0.504 CA 5PG 2 5PG C C C 0 1 N N N Y N Y 11.775 36.254 -55.880 1.970 -0.954 -0.221 C 5PG 3 5PG O O O 0 1 N N N Y N Y 12.061 35.472 -56.825 2.791 -0.740 -1.082 O 5PG 4 5PG CN CN C 0 1 N N N N N N 11.948 38.268 -58.638 3.106 1.825 0.663 CN 5PG 5 5PG CB CB C 0 1 Y N N N N N 10.375 38.326 -56.221 -0.169 0.150 0.288 CB 5PG 6 5PG CC1 CC1 C 0 1 Y N N N N N 10.164 39.678 -56.205 -0.993 -0.374 1.268 CC1 5PG 7 5PG CC2 CC2 C 0 1 Y N N N N N 9.311 37.424 -56.443 -0.711 0.637 -0.887 CC2 5PG 8 5PG CD1 CD1 C 0 1 Y N N N N N 8.840 40.196 -56.421 -2.359 -0.417 1.072 CD1 5PG 9 5PG CD2 CD2 C 0 1 Y N N N N N 7.990 37.910 -56.584 -2.078 0.597 -1.087 CD2 5PG 10 5PG CE CE C 0 1 Y N N N N N 7.769 39.286 -56.587 -2.905 0.066 -0.108 CE 5PG 11 5PG OH OH O 0 1 N N N N N N 6.485 39.750 -56.761 -4.250 0.025 -0.303 OH 5PG 12 5PG OXT OXT O 0 1 N Y N Y N Y 11.368 35.865 -54.672 1.637 -2.217 0.088 OXT 5PG 13 5PG H H H 0 1 N Y N Y Y N 13.030 38.931 -57.052 1.981 1.420 -1.013 H 5PG 14 5PG HA HA H 0 1 N N N Y N N 12.289 38.198 -55.146 1.537 0.120 1.570 HA 5PG 15 5PG HN1C HN1C H 0 0 N N N N N N 10.853 38.317 -58.545 3.477 2.768 0.260 HN1C 5PG 16 5PG HN2C HN2C H 0 0 N N N N N N 12.321 39.207 -59.073 2.923 1.934 1.732 HN2C 5PG 17 5PG HN3C HN3C H 0 0 N N N N N N 12.223 37.426 -59.290 3.846 1.043 0.498 HN3C 5PG 18 5PG HXT HXT H 0 1 N Y N Y N Y 11.329 34.916 -54.641 2.079 -2.922 -0.405 HXT 5PG 19 5PG HC1 HC1 H 0 1 N N N N N N 10.989 40.353 -56.031 -0.567 -0.750 2.186 HC1 5PG 20 5PG HC2 HC2 H 0 1 N N N N N N 9.506 36.364 -56.505 -0.066 1.050 -1.648 HC2 5PG 21 5PG HD1 HD1 H 0 1 N Y N N N N 8.666 41.261 -56.456 -3.002 -0.827 1.837 HD1 5PG 22 5PG HD2 HD2 H 0 1 N N N N N N 7.163 37.223 -56.688 -2.501 0.978 -2.005 HD2 5PG 23 5PG HH HH H 0 1 N N N N N N 6.069 39.857 -55.914 -4.716 0.814 0.004 HH 5PG 24 # 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 5PG N CA SING N N 1 5PG N CN SING N N 2 5PG CA C SING N N 3 5PG CA CB SING N N 4 5PG C O DOUB N N 5 5PG C OXT SING N N 6 5PG CB CC1 SING Y N 7 5PG CB CC2 DOUB Y N 8 5PG CC1 CD1 DOUB Y N 9 5PG CC2 CD2 SING Y N 10 5PG CD1 CE SING Y N 11 5PG CD2 CE DOUB Y N 12 5PG CE OH SING N N 13 5PG N H SING N N 14 5PG CA HA SING N N 15 5PG CN HN1C SING N N 16 5PG CN HN2C SING N N 17 5PG CN HN3C SING N N 18 5PG OXT HXT SING N N 19 5PG CC1 HC1 SING N N 20 5PG CC2 HC2 SING N N 21 5PG CD1 HD1 SING N N 22 5PG CD2 HD2 SING N N 23 5PG OH HH SING N N 24 # 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 5PG SMILES ACDLabs 10.04 "O=C(O)C(NC)c1ccc(O)cc1" 5PG SMILES_CANONICAL CACTVS 3.352 "CN[C@H](C(O)=O)c1ccc(O)cc1" 5PG SMILES CACTVS 3.352 "CN[CH](C(O)=O)c1ccc(O)cc1" 5PG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN[C@@H](c1ccc(cc1)O)C(=O)O" 5PG SMILES "OpenEye OEToolkits" 1.6.1 "CNC(c1ccc(cc1)O)C(=O)O" 5PG InChI InChI 1.03 "InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m0/s1" 5PG InChIKey InChI 1.03 IGBFTIYLYPOJFU-QMMMGPOBSA-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 5PG "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid" 5PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-(4-hydroxyphenyl)-2-methylamino-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 5PG "Create component" 2010-07-29 EBI 5PG "Modify aromatic_flag" 2011-06-04 RCSB 5PG "Modify descriptor" 2011-06-04 RCSB 5PG "Modify one letter code" 2019-10-07 PDBE 5PG "Modify synonyms" 2020-06-05 PDBE 5PG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5PG _pdbx_chem_comp_synonyms.name N-METHYL-4-HYDROXY-PHENYLGLYCINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #