data_PHL # _chem_comp.id PHL _chem_comp.name L-PHENYLALANINOL _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H13 N O" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms "bound form of Phenylalaninal" _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 151.206 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHL _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 1JOH _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 PHL N N N 0 1 N N N Y Y N -10.941 16.569 8.676 1.494 1.299 0.569 N PHL 1 PHL CA CA C 0 1 N N S Y N N -11.446 17.174 9.928 1.603 -0.089 0.101 CA PHL 2 PHL C C C 0 1 N N N Y N Y -11.017 18.626 10.000 3.022 -0.343 -0.414 C PHL 3 PHL O O O 0 1 N N N Y N Y -11.698 19.267 11.032 3.948 -0.235 0.669 O PHL 4 PHL CB CB C 0 1 N N N N N N -10.894 16.353 11.096 0.600 -0.326 -1.030 CB PHL 5 PHL CG CG C 0 1 Y N N N N N -11.366 14.934 11.120 -0.802 -0.196 -0.494 CG PHL 6 PHL CD1 CD1 C 0 1 Y N N N N N -12.662 14.608 11.496 -1.434 1.033 -0.503 CD1 PHL 7 PHL CD2 CD2 C 0 1 Y N N N N N -10.525 13.900 10.713 -1.458 -1.307 0.002 CD2 PHL 8 PHL CE1 CE1 C 0 1 Y N N N N N -13.121 13.312 11.481 -2.720 1.152 -0.011 CE1 PHL 9 PHL CE2 CE2 C 0 1 Y N N N N N -10.955 12.597 10.731 -2.744 -1.188 0.495 CE2 PHL 10 PHL CZ CZ C 0 1 Y N N N N N -12.240 12.287 11.124 -3.374 0.042 0.490 CZ PHL 11 PHL H HN1 H 0 1 N N N Y Y N -10.827 17.281 7.983 1.688 1.949 -0.178 H PHL 12 PHL H2 HN2 H 0 1 N Y N Y Y N -10.060 16.130 8.850 0.586 1.474 0.973 H2 PHL 13 PHL HA HA H 0 1 N N N Y N N -12.545 17.160 9.968 1.389 -0.769 0.925 HA PHL 14 PHL HC1 H1 H 0 1 N Y N Y N Y -9.935 18.678 10.189 3.079 -1.344 -0.842 HC1 PHL 15 PHL HC2 H2 H 0 1 N Y N Y N Y -11.250 19.122 9.046 3.269 0.394 -1.178 HC2 PHL 16 PHL HO HO H 0 1 N N N Y N Y -11.106 19.413 11.760 4.869 -0.385 0.416 HO PHL 17 PHL HB2 HB1 H 0 1 N N N N N N -9.797 16.345 11.017 0.758 0.412 -1.817 HB2 PHL 18 PHL HB3 HB2 H 0 1 N N N N N N -11.256 16.827 12.020 0.742 -1.327 -1.437 HB3 PHL 19 PHL HD1 HD1 H 0 1 N N N N N N -13.330 15.396 11.810 -0.923 1.900 -0.894 HD1 PHL 20 PHL HD2 HD2 H 0 1 N N N N N N -9.523 14.127 10.380 -0.966 -2.269 0.005 HD2 PHL 21 PHL HE1 HE1 H 0 1 N N N N N N -14.145 13.090 11.741 -3.214 2.113 -0.017 HE1 PHL 22 PHL HE2 HE2 H 0 1 N N N N N N -10.281 11.807 10.435 -3.257 -2.056 0.882 HE2 PHL 23 PHL HZ HZ H 0 1 N N N N N N -12.564 11.257 11.156 -4.379 0.136 0.875 HZ PHL 24 # 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 PHL N CA SING N N 1 PHL N H SING N N 2 PHL N H2 SING N N 3 PHL CA C SING N N 4 PHL CA CB SING N N 5 PHL CA HA SING N N 6 PHL C O SING N N 7 PHL C HC1 SING N N 8 PHL C HC2 SING N N 9 PHL O HO SING N N 10 PHL CB CG SING N N 11 PHL CB HB2 SING N N 12 PHL CB HB3 SING N N 13 PHL CG CD1 DOUB Y N 14 PHL CG CD2 SING Y N 15 PHL CD1 CE1 SING Y N 16 PHL CD1 HD1 SING N N 17 PHL CD2 CE2 DOUB Y N 18 PHL CD2 HD2 SING N N 19 PHL CE1 CZ DOUB Y N 20 PHL CE1 HE1 SING N N 21 PHL CE2 CZ SING Y N 22 PHL CE2 HE2 SING N N 23 PHL CZ HZ SING N N 24 # 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 PHL SMILES ACDLabs 10.04 "OCC(N)Cc1ccccc1" PHL SMILES_CANONICAL CACTVS 3.341 "N[C@H](CO)Cc1ccccc1" PHL SMILES CACTVS 3.341 "N[CH](CO)Cc1ccccc1" PHL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](CO)N" PHL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(CO)N" PHL InChI InChI 1.03 "InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1" PHL InChIKey InChI 1.03 STVVMTBJNDTZBF-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 PHL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-3-phenylpropan-1-ol" PHL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phenyl-propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PHL "Create component" 1999-07-08 RCSB PHL "Modify descriptor" 2011-06-04 RCSB PHL "Modify synonyms" 2018-10-01 RCSB PHL "Modify synonyms" 2021-03-01 PDBE PHL "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PHL _pdbx_chem_comp_synonyms.name "bound form of Phenylalaninal" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #