data_07O # _chem_comp.id 07O _chem_comp.name "S-[(2S)-2-phenylpropanoyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H15 N O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-30 _chem_comp.pdbx_modified_date 2011-10-21 _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 253.317 _chem_comp.one_letter_code C _chem_comp.three_letter_code 07O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3U19 _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 07O N N N 0 1 N N N 19.531 -37.907 -1.601 3.799 1.365 -0.702 N 07O 1 07O CA CA C 0 1 N N R 20.535 -38.946 -1.315 3.544 0.299 0.276 CA 07O 2 07O CB CB C 0 1 N N N 21.352 -39.294 -2.562 2.100 -0.187 0.137 CB 07O 3 07O SG SG S 0 1 N N N 20.303 -40.044 -3.825 0.968 1.193 0.438 SG 07O 4 07O CD CD C 0 1 N N N 19.737 -38.533 -4.636 -0.533 0.398 0.225 CD 07O 5 07O OD OD O 0 1 N N N 20.063 -37.431 -4.195 -0.560 -0.783 -0.052 OD 07O 6 07O C1 C1 C 0 1 N N S 19.590 -38.717 -6.156 -1.821 1.164 0.381 C1 07O 7 07O C1A C1A C 0 1 N N N 20.032 -40.113 -6.571 -1.861 2.307 -0.636 C1A 07O 8 07O C2 C2 C 0 1 Y N N 18.125 -38.514 -6.536 -2.988 0.241 0.144 C2 07O 9 07O C3 C3 C 0 1 Y N N 17.789 -38.134 -7.836 -3.123 -0.404 -1.072 C3 07O 10 07O C4 C4 C 0 1 Y N N 16.454 -37.946 -8.178 -4.193 -1.251 -1.290 C4 07O 11 07O C5 C5 C 0 1 Y N N 15.465 -38.139 -7.216 -5.129 -1.454 -0.292 C5 07O 12 07O C6 C6 C 0 1 Y N N 15.801 -38.514 -5.916 -4.993 -0.810 0.924 C6 07O 13 07O C7 C7 C 0 1 Y N N 17.133 -38.702 -5.579 -3.920 0.034 1.143 C7 07O 14 07O C C C 0 1 N N N 21.418 -38.469 -0.157 4.487 -0.850 0.025 C 07O 15 07O O O O 0 1 N N N 21.658 -39.237 0.776 5.025 -0.965 -1.051 O 07O 16 07O H1 H1 H 0 1 N N N 19.016 -37.703 -0.769 3.660 1.032 -1.644 H1 07O 17 07O H2 H2 H 0 1 N N N 19.991 -37.078 -1.920 3.224 2.173 -0.514 H2 07O 18 07O H4 H4 H 0 1 N N N 20.030 -39.877 -1.017 3.702 0.685 1.284 H4 07O 19 07O H5 H5 H 0 1 N N N 22.145 -40.005 -2.285 1.942 -0.572 -0.871 H5 07O 20 07O H6 H6 H 0 1 N N N 21.799 -38.374 -2.967 1.911 -0.978 0.862 H6 07O 21 07O H7 H7 H 0 1 N N N 20.224 -37.982 -6.672 -1.881 1.573 1.390 H7 07O 22 07O H8 H8 H 0 1 N N N 21.087 -40.260 -6.298 -1.017 2.976 -0.464 H8 07O 23 07O H9 H9 H 0 1 N N N 19.412 -40.862 -6.056 -1.801 1.898 -1.644 H9 07O 24 07O H10 H10 H 0 1 N N N 19.916 -40.226 -7.659 -2.792 2.862 -0.523 H10 07O 25 07O H11 H11 H 0 1 N N N 18.563 -37.986 -8.574 -2.392 -0.246 -1.851 H11 07O 26 07O H12 H12 H 0 1 N N N 16.186 -37.652 -9.182 -4.299 -1.755 -2.239 H12 07O 27 07O H13 H13 H 0 1 N N N 14.427 -37.997 -7.480 -5.965 -2.115 -0.463 H13 07O 28 07O H14 H14 H 0 1 N N N 15.028 -38.657 -5.175 -5.724 -0.968 1.703 H14 07O 29 07O H15 H15 H 0 1 N N N 17.400 -38.994 -4.574 -3.812 0.534 2.094 H15 07O 30 07O OXT OXT O 0 1 N Y N ? ? ? 4.729 -1.744 0.996 OXT 07O 31 07O HXT H3 H 0 1 N Y N ? ? ? 5.341 -2.463 0.788 H3 07O 32 # 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 07O C4 C3 DOUB Y N 1 07O C4 C5 SING Y N 2 07O C3 C2 SING Y N 3 07O C5 C6 DOUB Y N 4 07O C1A C1 SING N N 5 07O C2 C1 SING N N 6 07O C2 C7 DOUB Y N 7 07O C1 CD SING N N 8 07O C6 C7 SING Y N 9 07O CD OD DOUB N N 10 07O CD SG SING N N 11 07O SG CB SING N N 12 07O CB CA SING N N 13 07O N CA SING N N 14 07O CA C SING N N 15 07O C O DOUB N N 16 07O N H1 SING N N 17 07O N H2 SING N N 18 07O CA H4 SING N N 19 07O CB H5 SING N N 20 07O CB H6 SING N N 21 07O C1 H7 SING N N 22 07O C1A H8 SING N N 23 07O C1A H9 SING N N 24 07O C1A H10 SING N N 25 07O C3 H11 SING N N 26 07O C4 H12 SING N N 27 07O C5 H13 SING N N 28 07O C6 H14 SING N N 29 07O C7 H15 SING N N 30 07O C OXT SING N N 31 07O OXT HXT SING N N 32 # 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 07O SMILES ACDLabs 12.01 "O=C(O)C(N)CSC(=O)C(c1ccccc1)C" 07O InChI InChI 1.03 "InChI=1S/C12H15NO3S/c1-8(9-5-3-2-4-6-9)12(16)17-7-10(13)11(14)15/h2-6,8,10H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1" 07O InChIKey InChI 1.03 MKJXBQOLOVPPBW-WPRPVWTQSA-N 07O SMILES_CANONICAL CACTVS 3.370 "C[C@H](C(=O)SC[C@H](N)C(O)=O)c1ccccc1" 07O SMILES CACTVS 3.370 "C[CH](C(=O)SC[CH](N)C(O)=O)c1ccccc1" 07O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@@H](c1ccccc1)C(=O)SC[C@@H](C(=O)O)N" 07O SMILES "OpenEye OEToolkits" 1.7.2 "CC(c1ccccc1)C(=O)SCC(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 07O "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(2S)-2-phenylpropanoyl]-L-cysteine" 07O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanyl-3-[(2S)-2-phenylpropanoyl]sulfanyl-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 07O "Create component" 2011-09-30 RCSB 07O "Other modification" 2011-10-13 RCSB #