data_HMF # _chem_comp.id HMF _chem_comp.name "2-AMINO-4-PHENYL-BUTYRIC ACID" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-BETA-HOMOPHENYLALANINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 179.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMF _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 1AY6 _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 HMF N N N 0 1 N N N Y Y N 17.319 -16.948 23.000 -2.344 1.668 0.684 N HMF 1 HMF CA CA C 0 1 N N R Y N N 18.111 -15.809 23.640 -2.129 0.218 0.600 CA HMF 2 HMF C C C 0 1 N N N Y N Y 17.746 -14.582 22.850 -3.177 -0.395 -0.294 C HMF 3 HMF O O O 0 1 N N N Y N Y 16.602 -14.156 23.027 -3.777 0.297 -1.082 O HMF 4 HMF OXT OXT O 0 1 N Y N Y N Y 18.583 -14.068 22.000 -3.443 -1.708 -0.214 OXT HMF 5 HMF CB CB C 0 1 N N N N N N 17.642 -16.156 25.068 -0.740 -0.060 0.023 CB HMF 6 HMF CG CG C 0 1 N N N N N N 18.682 -16.036 26.102 0.327 0.452 0.992 CG HMF 7 HMF C1 C1 C 0 1 Y N N N N N 20.119 -15.714 25.812 1.695 0.179 0.423 C1 HMF 8 HMF C2 C2 C 0 1 Y N N N N N 21.020 -16.574 25.229 2.308 1.119 -0.384 C2 HMF 9 HMF C6 C6 C 0 1 Y N N N N N 20.646 -14.479 26.143 2.340 -1.009 0.713 C6 HMF 10 HMF C3 C3 C 0 1 Y N N N N N 22.347 -16.195 25.022 3.564 0.868 -0.906 C3 HMF 11 HMF C5 C5 C 0 1 Y N N N N N 21.969 -14.096 25.984 3.595 -1.260 0.191 C5 HMF 12 HMF C4 C4 C 0 1 Y N N N N N 22.813 -14.999 25.389 4.206 -0.322 -0.621 C4 HMF 13 HMF H HN1 H 0 1 N N N Y Y N 17.516 -17.803 23.481 -2.282 2.096 -0.228 H HMF 14 HMF H2 HN2 H 0 1 N Y N Y Y N 16.341 -16.749 23.061 -3.229 1.878 1.122 H2 HMF 15 HMF HA HA H 0 1 N N N Y N N 19.199 -15.651 23.659 -2.202 -0.218 1.597 HA HMF 16 HMF HXT HXT H 0 1 N Y N Y N Y 18.174 -13.334 21.556 -4.122 -2.055 -0.808 HXT HMF 17 HMF HB2 HB1 H 0 1 N N N N N N 16.826 -15.466 25.330 -0.614 -1.133 -0.122 HB2 HMF 18 HMF HB3 HB2 H 0 1 N N N N N N 17.293 -17.199 25.063 -0.636 0.451 -0.935 HB3 HMF 19 HMF HG2 HG1 H 0 1 N N N N N N 18.337 -15.223 26.758 0.201 1.525 1.137 HG2 HMF 20 HMF HG3 HG2 H 0 1 N N N N N N 18.706 -17.019 26.594 0.223 -0.058 1.949 HG3 HMF 21 HMF HC2 H2 H 0 1 N N N N N N 20.695 -17.559 24.926 1.806 2.049 -0.608 HC2 HMF 22 HMF H6 H6 H 0 1 N N N N N N 19.968 -13.750 26.562 1.863 -1.741 1.348 H6 HMF 23 HMF H3 H3 H 0 1 N N N N N N 23.021 -16.894 24.548 4.042 1.602 -1.538 H3 HMF 24 HMF H5 H5 H 0 1 N N N N N N 22.320 -13.129 26.314 4.099 -2.188 0.418 H5 HMF 25 HMF H4 H4 H 0 1 N N N N N N 23.848 -14.744 25.218 5.187 -0.518 -1.029 H4 HMF 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 HMF N CA SING N N 1 HMF N H SING N N 2 HMF N H2 SING N N 3 HMF CA C SING N N 4 HMF CA CB SING N N 5 HMF CA HA SING N N 6 HMF C O DOUB N N 7 HMF C OXT SING N N 8 HMF OXT HXT SING N N 9 HMF CB CG SING N N 10 HMF CB HB2 SING N N 11 HMF CB HB3 SING N N 12 HMF CG C1 SING N N 13 HMF CG HG2 SING N N 14 HMF CG HG3 SING N N 15 HMF C1 C2 DOUB Y N 16 HMF C1 C6 SING Y N 17 HMF C2 C3 SING Y N 18 HMF C2 HC2 SING N N 19 HMF C6 C5 DOUB Y N 20 HMF C6 H6 SING N N 21 HMF C3 C4 DOUB Y N 22 HMF C3 H3 SING N N 23 HMF C5 C4 SING Y N 24 HMF C5 H5 SING N N 25 HMF C4 H4 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 HMF SMILES ACDLabs 12.01 "O=C(O)C(N)CCc1ccccc1" HMF SMILES_CANONICAL CACTVS 3.370 "N[C@H](CCc1ccccc1)C(O)=O" HMF SMILES CACTVS 3.370 "N[CH](CCc1ccccc1)C(O)=O" HMF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC[C@H](C(=O)O)N" HMF SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCC(C(=O)O)N" HMF InChI InChI 1.03 "InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1" HMF InChIKey InChI 1.03 JTTHKOPSMAVJFE-SECBINFHSA-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 HMF "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-amino-4-phenylbutanoic acid" HMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-4-phenyl-butanoic 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 HMF "Create component" 1999-07-08 RCSB HMF "Modify linking type" 2011-03-23 RCSB HMF "Modify descriptor" 2011-06-04 RCSB HMF "Modify synonyms" 2020-06-05 PDBE HMF "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HMF _pdbx_chem_comp_synonyms.name D-BETA-HOMOPHENYLALANINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #