data_ZAE # _chem_comp.id ZAE _chem_comp.name N-methyl-D-phenylalanine _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-06 _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 ? _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 ? _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 ZAE N N N 0 1 N N N Y Y N 34.692 5.147 11.886 1.052 1.411 0.075 N1 ZAE 1 ZAE CA CA C 0 1 N N R Y N N 34.648 5.692 10.509 1.194 -0.023 -0.209 C1 ZAE 2 ZAE C C C 0 1 N N N Y N Y 33.882 7.017 10.467 2.619 -0.446 0.041 C2 ZAE 3 ZAE O O O 0 1 N N N Y N Y 33.561 7.596 11.514 3.432 0.364 0.418 O1 ZAE 4 ZAE OXT OXT O 0 1 N Y N Y N Y 33.600 7.485 9.254 2.985 -1.723 -0.154 O2 ZAE 5 ZAE CB CB C 0 1 N N N N N N 36.067 5.886 9.998 0.259 -0.819 0.703 C3 ZAE 6 ZAE CG CG C 0 1 Y N N N N N 36.930 6.703 10.909 -1.172 -0.486 0.367 C4 ZAE 7 ZAE CD1 CD1 C 0 1 Y N N N N N 37.767 6.083 11.827 -1.849 -1.225 -0.585 C5 ZAE 8 ZAE CD2 CD2 C 0 1 Y N N N N N 36.921 8.095 10.838 -1.811 0.554 1.016 C6 ZAE 9 ZAE CE1 CE1 C 0 1 Y N N N N N 38.584 6.833 12.661 -3.161 -0.920 -0.893 C7 ZAE 10 ZAE CE2 CE2 C 0 1 Y N N N N N 37.732 8.857 11.666 -3.123 0.859 0.708 C8 ZAE 11 ZAE CZ CZ C 0 1 Y N N N N N 38.566 8.224 12.578 -3.798 0.124 -0.248 C9 ZAE 12 ZAE C10 C10 C 0 1 N N N N N N 34.707 3.678 11.832 1.431 2.219 -1.092 C10 ZAE 13 ZAE H H H 0 1 N Y N Y Y N 35.518 5.472 12.347 0.114 1.628 0.376 H1 ZAE 14 ZAE HA HA H 0 1 N N N Y N N 34.119 4.977 9.862 0.937 -0.215 -1.251 H2 ZAE 15 ZAE HXT HXT H 0 1 N Y N Y N Y 33.129 8.306 9.333 3.909 -1.946 0.020 H3 ZAE 16 ZAE HB2 HB2 H 0 1 N N N N N N 36.529 4.894 9.889 0.428 -1.886 0.555 H4 ZAE 17 ZAE HB3 HB3 H 0 1 N N N N N N 35.996 6.431 9.045 0.458 -0.560 1.743 H5 ZAE 18 ZAE HD1 HD1 H 0 1 N N N N N N 37.782 5.005 11.893 -1.352 -2.041 -1.089 H6 ZAE 19 ZAE HD2 HD2 H 0 1 N N N N N N 36.273 8.587 10.128 -1.284 1.129 1.764 H7 ZAE 20 ZAE HE1 HE1 H 0 1 N N N N N N 39.231 6.341 13.372 -3.690 -1.497 -1.638 H8 ZAE 21 ZAE HE2 HE2 H 0 1 N N N N N N 37.715 9.935 11.602 -3.622 1.672 1.215 H9 ZAE 22 ZAE HZ HZ H 0 1 N N N N N N 39.202 8.811 13.224 -4.823 0.363 -0.489 H10 ZAE 23 ZAE H11 H11 H 0 1 N N N N N N 34.711 3.349 10.782 2.469 2.016 -1.354 H11 ZAE 24 ZAE H12 H12 H 0 1 N N N N N N 35.609 3.302 12.337 0.788 1.964 -1.935 H12 ZAE 25 ZAE H13 H13 H 0 1 N N N N N N 33.812 3.284 12.336 1.316 3.276 -0.855 H13 ZAE 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 ZAE N CA SING N N 1 ZAE N C10 SING N N 2 ZAE N H SING N N 3 ZAE CA C SING N N 4 ZAE CA CB SING N N 5 ZAE CA HA SING N N 6 ZAE C O DOUB N N 7 ZAE C OXT SING N N 8 ZAE OXT HXT SING N N 9 ZAE CB CG SING N N 10 ZAE CB HB2 SING N N 11 ZAE CB HB3 SING N N 12 ZAE CG CD1 DOUB Y N 13 ZAE CG CD2 SING Y N 14 ZAE CD1 CE1 SING Y N 15 ZAE CD1 HD1 SING N N 16 ZAE CD2 CE2 DOUB Y N 17 ZAE CD2 HD2 SING N N 18 ZAE CE1 CZ DOUB Y N 19 ZAE CE1 HE1 SING N N 20 ZAE CE2 CZ SING Y N 21 ZAE CE2 HE2 SING N N 22 ZAE CZ HZ SING N N 23 ZAE C10 H11 SING N N 24 ZAE C10 H12 SING N N 25 ZAE C10 H13 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 ZAE SMILES ACDLabs 10.04 "O=C(O)C(NC)Cc1ccccc1" ZAE SMILES_CANONICAL CACTVS 3.341 "CN[C@H](Cc1ccccc1)C(O)=O" ZAE SMILES CACTVS 3.341 "CN[CH](Cc1ccccc1)C(O)=O" ZAE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@H](Cc1ccccc1)C(=O)O" ZAE SMILES "OpenEye OEToolkits" 1.5.0 "CNC(Cc1ccccc1)C(=O)O" ZAE InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1" ZAE InChIKey InChI 1.03 SCIFESDRCALIIM-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 ZAE "SYSTEMATIC NAME" ACDLabs 10.04 N-methyl-D-phenylalanine ZAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-methylamino-3-phenyl-propanoic 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 ZAE "Create component" 2009-02-06 RCSB ZAE "Modify descriptor" 2011-06-04 RCSB ZAE "Modify leaving atom flag" 2021-09-07 RCSB ZAE "Modify backbone" 2023-11-03 PDBE #