data_PCS # _chem_comp.id PCS _chem_comp.name PHENYLALANYLMETHYLCHLORIDE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 Cl 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 2000-04-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 197.661 _chem_comp.one_letter_code F _chem_comp.three_letter_code PCS _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 1DLK _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.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 PCS N N N 0 1 N N N 97.287 36.618 52.805 1.582 0.957 -0.071 N PCS 1 PCS CA CA C 0 1 N N S 97.159 35.507 53.729 0.262 0.496 0.381 CA PCS 2 PCS C C C 0 1 N N N 96.823 34.213 52.998 0.324 0.162 1.849 C PCS 3 PCS CB CB C 0 1 N N N 95.843 35.675 54.488 -0.140 -0.750 -0.408 CB PCS 4 PCS O O O 0 1 N N N 97.042 32.953 53.692 1.356 -0.232 2.336 O PCS 5 PCS CD1 CD1 C 0 1 Y N N 94.770 37.219 56.195 0.923 -0.563 -2.666 CD1 PCS 6 PCS CG CG C 0 1 Y N N 95.875 36.655 55.624 -0.201 -0.416 -1.876 CG PCS 7 PCS CD2 CD2 C 0 1 Y N N 97.206 37.026 56.121 -1.384 0.030 -2.435 CD2 PCS 8 PCS CE2 CE2 C 0 1 Y N N 97.208 37.970 57.190 -1.439 0.341 -3.781 CE2 PCS 9 PCS CZ CZ C 0 1 Y N N 96.100 38.555 57.777 -0.314 0.195 -4.570 CZ PCS 10 PCS CE1 CE1 C 0 1 Y N N 94.827 38.161 57.268 0.867 -0.257 -4.013 CE1 PCS 11 PCS CT CT C 0 1 N N N 97.831 33.850 51.777 -0.902 0.322 2.710 CT PCS 12 PCS CL1 CL1 CL 0 0 N Y N 97.649 34.702 50.448 -0.513 -0.152 4.405 CL1 PCS 13 PCS H H H 0 1 N N N 97.511 37.484 53.294 2.227 0.200 0.098 H PCS 14 PCS H2 HN2 H 0 1 N Y N 96.453 36.721 52.226 1.522 1.068 -1.072 H2 PCS 15 PCS HA HA H 0 1 N N N 98.104 35.481 54.319 -0.472 1.284 0.218 HA PCS 16 PCS HB2 1HB H 0 1 N N N 95.023 35.938 53.778 0.595 -1.537 -0.245 HB2 PCS 17 PCS HB3 2HB H 0 1 N N N 95.480 34.684 54.848 -1.119 -1.092 -0.072 HB3 PCS 18 PCS HD1 HD1 H 0 1 N N N 93.799 36.903 55.775 1.846 -0.916 -2.231 HD1 PCS 19 PCS HD2 HD2 H 0 1 N N N 98.148 36.619 55.715 -2.263 0.144 -1.818 HD2 PCS 20 PCS HE2 HE2 H 0 1 N N N 98.177 38.283 57.611 -2.362 0.694 -4.216 HE2 PCS 21 PCS HZ HZ H 0 1 N N N 96.223 39.285 58.594 -0.357 0.435 -5.622 HZ PCS 22 PCS HE1 HE1 H 0 1 N N N 93.900 38.578 57.697 1.746 -0.370 -4.630 HE1 PCS 23 PCS HT1 1HT H 0 1 N N N 98.887 33.914 52.126 -1.227 1.362 2.690 HT1 PCS 24 PCS HT2 2HT H 0 1 N N N 97.764 32.762 51.541 -1.699 -0.314 2.328 HT2 PCS 25 # 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 PCS N CA SING N N 1 PCS N H SING N N 2 PCS N H2 SING N N 3 PCS CA C SING N N 4 PCS CA CB SING N N 5 PCS CA HA SING N N 6 PCS C O DOUB N N 7 PCS C CT SING N N 8 PCS CB CG SING N N 9 PCS CB HB2 SING N N 10 PCS CB HB3 SING N N 11 PCS CD1 CG DOUB Y N 12 PCS CD1 CE1 SING Y N 13 PCS CD1 HD1 SING N N 14 PCS CG CD2 SING Y N 15 PCS CD2 CE2 DOUB Y N 16 PCS CD2 HD2 SING N N 17 PCS CE2 CZ SING Y N 18 PCS CE2 HE2 SING N N 19 PCS CZ CE1 DOUB Y N 20 PCS CZ HZ SING N N 21 PCS CE1 HE1 SING N N 22 PCS CT CL1 SING N N 23 PCS CT HT1 SING N N 24 PCS CT HT2 SING N N 25 # 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 PCS SMILES ACDLabs 10.04 "ClCC(=O)C(N)Cc1ccccc1" PCS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccccc1)C(=O)CCl" PCS SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)C(=O)CCl" PCS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)CCl)N" PCS SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)CCl)N" PCS InChI InChI 1.03 "InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1" PCS InChIKey InChI 1.03 CNNSBPMDYXZFTQ-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 PCS "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-amino-1-chloro-4-phenylbutan-2-one" PCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-1-chloro-4-phenyl-butan-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PCS "Create component" 2000-04-05 RCSB PCS "Modify descriptor" 2011-06-04 RCSB #