data_PHA # _chem_comp.id PHA _chem_comp.name PHENYLALANINAL _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _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 149.190 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHA _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 3SGA _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 PHA N N N 0 1 N N N Y Y N -14.931 22.172 24.384 1.084 0.792 1.523 N PHA 1 PHA CA CA C 0 1 N N S Y N N -15.216 21.067 25.320 -0.313 0.358 1.641 CA PHA 2 PHA C C C 0 1 N N N Y N Y -13.903 20.605 25.974 -0.595 -0.044 3.066 C PHA 3 PHA O O O 0 1 N N N Y N Y -13.923 19.603 26.749 0.278 0.022 3.896 O PHA 4 PHA CB CB C 0 1 N N N N N N -15.989 19.962 24.611 -0.557 -0.834 0.715 CB PHA 5 PHA CG CG C 0 1 Y N N N N N -17.413 20.314 24.254 -0.275 -0.431 -0.708 CG PHA 6 PHA CD1 CD1 C 0 1 Y N N N N N -18.068 21.311 24.996 0.995 -0.581 -1.230 CD1 PHA 7 PHA CD2 CD2 C 0 1 Y N N N N N -18.062 19.654 23.209 -1.289 0.084 -1.494 CD2 PHA 8 PHA CE1 CE1 C 0 1 Y N N N N N -19.400 21.643 24.685 1.254 -0.211 -2.537 CE1 PHA 9 PHA CE2 CE2 C 0 1 Y N N N N N -19.400 19.989 22.903 -1.029 0.458 -2.799 CE2 PHA 10 PHA CZ CZ C 0 1 Y N N N N N -20.049 20.994 23.651 0.241 0.308 -3.321 CZ PHA 11 PHA H 1HN H 0 1 N Y N Y Y N -15.801 22.478 23.950 1.256 0.952 0.542 H PHA 12 PHA H2 2HN H 0 1 N Y N Y Y N -14.222 21.921 23.694 1.656 0.005 1.793 H2 PHA 13 PHA HA HA H 0 1 N N N Y N N -15.879 21.407 26.149 -0.973 1.179 1.358 HA PHA 14 PHA HC H H 0 1 N Y N Y N Y -12.884 21.017 25.881 -1.579 -0.393 3.343 HC PHA 15 PHA HB2 1HB H 0 1 N N N N N N -15.435 19.624 23.703 0.102 -1.654 0.998 HB2 PHA 16 PHA HB3 2HB H 0 1 N N N N N N -15.962 19.024 25.213 -1.595 -1.156 0.803 HB3 PHA 17 PHA HD1 HD1 H 0 1 N N N N N N -17.541 21.828 25.815 1.786 -0.987 -0.617 HD1 PHA 18 PHA HD2 HD2 H 0 1 N N N N N N -17.526 18.880 22.634 -2.282 0.200 -1.087 HD2 PHA 19 PHA HE1 HE1 H 0 1 N N N N N N -19.939 22.417 25.255 2.247 -0.327 -2.944 HE1 PHA 20 PHA HE2 HE2 H 0 1 N N N N N N -19.932 19.470 22.088 -1.820 0.864 -3.412 HE2 PHA 21 PHA HZ HZ H 0 1 N N N N N N -21.089 21.279 23.421 0.443 0.598 -4.342 HZ PHA 22 # 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 PHA N CA SING N N 1 PHA N H SING N N 2 PHA N H2 SING N N 3 PHA CA C SING N N 4 PHA CA CB SING N N 5 PHA CA HA SING N N 6 PHA C O DOUB N N 7 PHA C HC SING N N 8 PHA CB CG SING N N 9 PHA CB HB2 SING N N 10 PHA CB HB3 SING N N 11 PHA CG CD1 DOUB Y N 12 PHA CG CD2 SING Y N 13 PHA CD1 CE1 SING Y N 14 PHA CD1 HD1 SING N N 15 PHA CD2 CE2 DOUB Y N 16 PHA CD2 HD2 SING N N 17 PHA CE1 CZ DOUB Y N 18 PHA CE1 HE1 SING N N 19 PHA CE2 CZ SING Y N 20 PHA CE2 HE2 SING N N 21 PHA CZ HZ SING N N 22 # 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 PHA SMILES ACDLabs 10.04 "O=CC(N)Cc1ccccc1" PHA SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccccc1)C=O" PHA SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)C=O" PHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C=O)N" PHA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C=O)N" PHA InChI InChI 1.03 "InChI=1S/C9H11NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,7,9H,6,10H2/t9-/m0/s1" PHA InChIKey InChI 1.03 CQIUZHAQYHXKRY-VIFPVBQESA-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 PHA "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-3-phenylpropanal" PHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phenyl-propanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PHA "Create component" 1999-07-08 RCSB PHA "Modify descriptor" 2011-06-04 RCSB PHA "Modify backbone" 2023-11-03 PDBE #