data_41H # _chem_comp.id 41H _chem_comp.name "(betaS)-beta-methyl-L-phenylalanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-09 _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 41H _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 4XC1 _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 41H N N N 0 1 N N N Y Y N 46.856 -7.545 68.399 -0.906 1.657 -0.787 N 41H 1 41H C C C 0 1 N N N Y N Y 44.501 -7.966 69.102 -2.694 0.135 -0.162 C 41H 2 41H O O O 0 1 N N N Y N Y 43.370 -7.672 69.037 -3.306 1.108 0.210 O 41H 3 41H CA CA C 0 1 N N S Y N N 45.470 -7.592 67.962 -1.233 0.252 -0.512 CA 41H 4 41H CB CB C 0 1 N N S N N N 45.309 -8.563 66.761 -0.387 -0.250 0.660 CB 41H 5 41H CG CG C 0 1 Y N N N N N 45.884 -7.815 65.493 1.075 -0.133 0.309 CG 41H 6 41H CD1 CD1 C 0 1 Y N N N N N 45.141 -6.773 64.926 1.910 0.654 1.080 CD1 41H 7 41H CD2 CD2 C 0 1 Y N N N N N 47.106 -8.192 64.952 1.581 -0.817 -0.780 CD2 41H 8 41H CE1 CE1 C 0 1 Y N N N N N 45.599 -6.113 63.853 3.250 0.762 0.759 CE1 41H 9 41H CE2 CE2 C 0 1 Y N N N N N 47.569 -7.513 63.857 2.921 -0.710 -1.101 CE2 41H 10 41H CZ CZ C 0 1 Y N N N N N 46.819 -6.467 63.299 3.755 0.082 -0.334 CZ 41H 11 41H CW CW C 0 1 N N N N N N 43.985 -9.075 66.470 -0.727 -1.714 0.945 CW 41H 12 41H OXT O1 O 0 1 N Y N Y N Y 45.026 -8.613 70.142 -3.316 -1.051 -0.263 O1 41H 13 41H H2 H1 H 0 1 N Y N Y Y N 46.941 -6.916 69.172 -1.093 2.236 0.019 H1 41H 14 41H H H2 H 0 1 N N N Y Y N 47.148 -8.459 68.680 0.052 1.753 -1.086 H2 41H 15 41H HA H4 H 0 1 N N N Y N N 45.185 -6.590 67.608 -1.023 -0.350 -1.396 H4 41H 16 41H H5 H5 H 0 1 N N N N N N 45.974 -9.419 66.950 -0.597 0.352 1.544 H5 41H 17 41H H6 H6 H 0 1 N N N N N N 44.190 -6.498 65.357 1.515 1.185 1.934 H6 41H 18 41H H7 H7 H 0 1 N N N N N N 47.677 -9.001 65.384 0.930 -1.436 -1.380 H7 41H 19 41H H8 H8 H 0 1 N N N N N N 45.020 -5.309 63.422 3.902 1.377 1.361 H8 41H 20 41H H9 H9 H 0 1 N N N N N N 48.518 -7.785 63.420 3.317 -1.245 -1.952 H9 41H 21 41H H10 H10 H 0 1 N N N N N N 47.193 -5.936 62.436 4.802 0.167 -0.585 H10 41H 22 41H H11 H11 H 0 1 N N N N N N 43.589 -9.594 67.355 -0.123 -2.071 1.780 H11 41H 23 41H H12 H12 H 0 1 N N N N N N 43.319 -8.240 66.207 -1.784 -1.798 1.199 H12 41H 24 41H H13 H13 H 0 1 N N N N N N 44.041 -9.779 65.627 -0.516 -2.315 0.061 H13 41H 25 41H HXT H14 H 0 1 N Y N Y N Y 44.348 -8.782 70.786 -4.254 -1.076 -0.027 H14 41H 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 41H CZ CE1 DOUB Y N 1 41H CZ CE2 SING Y N 2 41H CE1 CD1 SING Y N 3 41H CE2 CD2 DOUB Y N 4 41H CD1 CG DOUB Y N 5 41H CD2 CG SING Y N 6 41H CG CB SING N N 7 41H CW CB SING N N 8 41H CB CA SING N N 9 41H CA N SING N N 10 41H CA C SING N N 11 41H O C DOUB N N 12 41H C OXT SING N N 13 41H N H2 SING N N 14 41H N H SING N N 15 41H CA HA SING N N 16 41H CB H5 SING N N 17 41H CD1 H6 SING N N 18 41H CD2 H7 SING N N 19 41H CE1 H8 SING N N 20 41H CE2 H9 SING N N 21 41H CZ H10 SING N N 22 41H CW H11 SING N N 23 41H CW H12 SING N N 24 41H CW H13 SING N N 25 41H OXT HXT 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 41H SMILES ACDLabs 12.01 "O=C(O)C(N)C(c1ccccc1)C" 41H InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1" 41H InChIKey InChI 1.03 IRZQDMYEJPNDEN-CBAPKCEASA-N 41H SMILES_CANONICAL CACTVS 3.385 "C[C@H]([C@H](N)C(O)=O)c1ccccc1" 41H SMILES CACTVS 3.385 "C[CH]([CH](N)C(O)=O)c1ccccc1" 41H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccccc1)[C@@H](C(=O)O)N" 41H SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)C(C(=O)O)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 41H "SYSTEMATIC NAME" ACDLabs 12.01 "(betaS)-beta-methyl-L-phenylalanine" 41H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S)-2-azanyl-3-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 41H "Create component" 2015-01-09 RCSB 41H "Initial release" 2016-02-03 RCSB 41H "Modify backbone" 2023-11-03 PDBE #