data_MCG # _chem_comp.id MCG _chem_comp.name "(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 209.199 _chem_comp.one_letter_code X _chem_comp.three_letter_code MCG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ISS _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 MCG N N N 0 1 N N N 83.908 71.012 107.222 -1.278 1.171 -2.544 N MCG 1 MCG CA CA C 0 1 N N S 83.123 70.701 106.008 -0.013 0.560 -2.113 CA MCG 2 MCG C C C 0 1 N N N 82.929 69.209 105.873 0.152 -0.777 -2.788 C MCG 3 MCG CB CB C 0 1 Y N N 83.813 71.246 104.777 -0.031 0.370 -0.618 CB MCG 4 MCG CG1 CG1 C 0 1 Y N N 84.341 70.370 103.795 -1.231 0.150 0.033 CG1 MCG 5 MCG CG2 CG2 C 0 1 Y N N 83.967 72.642 104.623 1.154 0.410 0.094 CG2 MCG 6 MCG CD1 CD1 C 0 1 Y N N 85.029 70.895 102.684 -1.254 -0.024 1.402 CD1 MCG 7 MCG CD2 CD2 C 0 1 Y N N 84.653 73.157 103.513 1.145 0.243 1.463 CD2 MCG 8 MCG CE CE C 0 1 Y N N 85.188 72.287 102.555 -0.062 0.021 2.128 CE MCG 9 MCG CZ CZ C 0 1 N N N 85.932 72.825 101.448 -0.079 -0.164 3.593 CZ MCG 10 MCG OH2 OH2 O 0 1 N N N 85.360 73.643 100.701 1.072 -0.120 4.291 OH2 MCG 11 MCG OH1 OH1 O 0 1 N N N 87.117 72.453 101.297 -1.131 -0.357 4.169 OH1 MCG 12 MCG O O O 0 1 N N N 81.897 68.800 105.294 0.763 -1.660 -2.235 O MCG 13 MCG OXT OT O 0 1 N Y N 83.812 68.458 106.346 -0.378 -0.986 -4.003 OXT MCG 14 MCG CM CM C 0 1 N N N 81.694 71.294 106.125 1.151 1.474 -2.498 CM MCG 15 MCG H 1HN H 0 1 N N N 84.796 70.511 107.239 -2.014 0.538 -2.271 H MCG 16 MCG H2 2HN H 0 1 N Y N 84.039 72.019 107.313 -1.397 2.009 -1.993 H2 MCG 17 MCG HG1 HG1 H 0 1 N N N 84.216 69.279 103.896 -2.152 0.116 -0.529 HG1 MCG 18 MCG HG2 HG2 H 0 1 N N N 83.549 73.334 105.374 2.087 0.582 -0.421 HG2 MCG 19 MCG HD1 HD1 H 0 1 N N N 85.442 70.218 101.917 -2.191 -0.195 1.910 HD1 MCG 20 MCG HD2 HD2 H 0 1 N N N 84.772 74.247 103.393 2.070 0.279 2.019 HD2 MCG 21 MCG HH2 HO2 H 0 1 N N N 85.851 73.998 99.970 1.061 -0.241 5.250 HH2 MCG 22 MCG HT HT H 0 1 N N N 83.690 67.520 106.261 -0.271 -1.844 -4.435 HT MCG 23 MCG HM1 1HM H 0 1 N N N 81.714 72.388 106.339 2.089 1.020 -2.179 HM1 MCG 24 MCG HM2 2HM H 0 1 N N N 81.102 71.060 105.210 1.163 1.611 -3.579 HM2 MCG 25 MCG HM3 3HM H 0 1 N N N 81.177 70.954 107.053 1.031 2.441 -2.010 HM3 MCG 26 # # 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 MCG N CA SING N N 1 MCG N H SING N N 2 MCG N H2 SING N N 3 MCG CA C SING N N 4 MCG CA CB SING N N 5 MCG CA CM SING N N 6 MCG C O DOUB N N 7 MCG C OXT SING N N 8 MCG CB CG1 DOUB Y N 9 MCG CB CG2 SING Y N 10 MCG CG1 CD1 SING Y N 11 MCG CG1 HG1 SING N N 12 MCG CG2 CD2 DOUB Y N 13 MCG CG2 HG2 SING N N 14 MCG CD1 CE DOUB Y N 15 MCG CD1 HD1 SING N N 16 MCG CD2 CE SING Y N 17 MCG CD2 HD2 SING N N 18 MCG CE CZ SING N N 19 MCG CZ OH2 SING N N 20 MCG CZ OH1 DOUB N N 21 MCG OH2 HH2 SING N N 22 MCG OXT HT SING N N 23 MCG CM HM1 SING N N 24 MCG CM HM2 SING N N 25 MCG CM HM3 SING N N 26 # # 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 MCG SMILES ACDLabs 10.04 "O=C(O)C(N)(c1ccc(C(=O)O)cc1)C" MCG SMILES_CANONICAL CACTVS 3.341 "C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O" MCG SMILES CACTVS 3.341 "C[C](N)(C(O)=O)c1ccc(cc1)C(O)=O" MCG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](c1ccc(cc1)C(=O)O)(C(=O)O)N" MCG SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccc(cc1)C(=O)O)(C(=O)O)N" MCG InChI InChI 1.03 "InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" MCG InChIKey InChI 1.03 DNCAZYRLRMTVSF-JTQLQIEISA-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 MCG "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1S)-1-amino-1-carboxyethyl]benzoic acid" MCG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2S)-2-amino-1-hydroxy-1-oxo-propan-2-yl]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 MCG "Create component" 2002-01-07 RCSB MCG "Modify descriptor" 2011-06-04 RCSB MCG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MCG _pdbx_chem_comp_synonyms.name "4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##