data_ZBZ # _chem_comp.id ZBZ _chem_comp.name "S-(phenylcarbonyl)-L-cysteine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 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 2010-02-09 _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 225.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZBZ _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 3LNS _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 ZBZ C C C 0 1 N N N Y N Y 10.701 72.864 12.045 4.176 -0.206 0.101 C ZBZ 1 ZBZ N N N 0 1 N N N Y Y N 12.915 72.683 10.987 2.901 1.698 -0.707 N ZBZ 2 ZBZ O O O 0 1 N N N Y N Y 9.467 73.460 11.860 4.796 -0.150 -0.934 O ZBZ 3 ZBZ SG SG S 0 1 N N N N N N 11.836 69.827 11.459 0.182 0.665 0.234 SG ZBZ 4 ZBZ CA CA C 0 1 N N R Y N N 11.504 72.481 10.820 2.913 0.599 0.267 CA ZBZ 5 ZBZ CB CB C 0 1 N N N N N N 11.264 71.076 10.304 1.699 -0.302 0.034 CB ZBZ 6 ZBZ OAC OAC O 0 1 N N N N N N 14.311 70.145 10.978 -0.667 -1.717 -0.340 OAC ZBZ 7 ZBZ CAE CAE C 0 1 Y N N N N N 14.797 66.608 14.695 -5.158 0.368 0.069 CAE ZBZ 8 ZBZ CAF CAF C 0 1 Y N N N N N 13.688 66.260 13.836 -4.759 -0.923 -0.227 CAF ZBZ 9 ZBZ CAG CAG C 0 1 Y N N N N N 15.473 67.914 14.540 -4.216 1.352 0.311 CAG ZBZ 10 ZBZ CAH CAH C 0 1 Y N N N N N 13.255 67.161 12.861 -3.416 -1.238 -0.277 CAH ZBZ 11 ZBZ CAI CAI C 0 1 Y N N N N N 15.025 68.849 13.524 -2.871 1.050 0.264 CAI ZBZ 12 ZBZ CAM CAM C 0 1 N N N N N N 13.491 69.523 11.640 -1.021 -0.583 -0.080 CAM ZBZ 13 ZBZ CAN CAN C 0 1 Y N N N N N 13.966 68.520 12.697 -2.461 -0.252 -0.028 CAN ZBZ 14 ZBZ OXT OXT O 0 1 N Y N Y N Y 11.206 72.616 13.360 4.608 -0.991 1.101 O3 ZBZ 15 ZBZ H H H 0 1 N N N Y Y N 13.392 72.414 10.150 2.937 1.345 -1.651 H ZBZ 16 ZBZ H2 H2 H 0 1 N Y N Y Y N 13.093 73.649 11.177 2.096 2.291 -0.574 H2 ZBZ 17 ZBZ HA HA H 0 1 N N N Y N N 11.120 73.175 10.058 2.873 1.008 1.277 HA ZBZ 18 ZBZ HB HB H 0 1 N N N N N N 11.807 70.953 9.356 1.707 -1.118 0.757 HB ZBZ 19 ZBZ HBA HBA H 0 1 N N N N N N 10.184 70.940 10.146 1.738 -0.711 -0.975 HBA ZBZ 20 ZBZ HAE HAE H 0 1 N N N N N N 15.132 65.913 15.451 -6.210 0.610 0.108 HAE ZBZ 21 ZBZ HAF HAF H 0 1 N N N N N N 13.195 65.305 13.948 -5.499 -1.685 -0.419 HAF ZBZ 22 ZBZ HAG HAG H 0 1 N N N N N N 16.301 68.173 15.183 -4.534 2.359 0.537 HAG ZBZ 23 ZBZ HAH HAH H 0 1 N N N N N N 12.422 66.906 12.222 -3.106 -2.247 -0.507 HAH ZBZ 24 ZBZ HAI HAI H 0 1 N N N N N N 15.519 69.803 13.414 -2.136 1.819 0.453 HAI ZBZ 25 ZBZ HXT HXT H 0 1 N Y N Y N Y 10.576 72.918 14.004 5.420 -1.492 0.946 HXT ZBZ 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 ZBZ C OXT SING N N 1 ZBZ N H SING N N 2 ZBZ N H2 SING N N 3 ZBZ O C DOUB N N 4 ZBZ SG CAM SING N N 5 ZBZ CA C SING N N 6 ZBZ CA N SING N N 7 ZBZ CA HA SING N N 8 ZBZ CB SG SING N N 9 ZBZ CB CA SING N N 10 ZBZ CB HB SING N N 11 ZBZ CB HBA SING N N 12 ZBZ OAC CAM DOUB N N 13 ZBZ CAE HAE SING N N 14 ZBZ CAF CAE DOUB Y N 15 ZBZ CAF HAF SING N N 16 ZBZ CAG CAE SING Y N 17 ZBZ CAG HAG SING N N 18 ZBZ CAH CAF SING Y N 19 ZBZ CAH HAH SING N N 20 ZBZ CAI CAG DOUB Y N 21 ZBZ CAI HAI SING N N 22 ZBZ CAM CAN SING N N 23 ZBZ CAN CAH DOUB Y N 24 ZBZ CAN CAI SING Y N 25 ZBZ OXT HXT 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 ZBZ SMILES ACDLabs 12.01 "O=C(O)C(N)CSC(=O)c1ccccc1" ZBZ SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CSC(=O)c1ccccc1)C(O)=O" ZBZ SMILES CACTVS 3.370 "N[CH](CSC(=O)c1ccccc1)C(O)=O" ZBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(=O)SC[C@@H](C(=O)O)N" ZBZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(=O)SCC(C(=O)O)N" ZBZ InChI InChI 1.03 "InChI=1S/C10H11NO3S/c11-8(9(12)13)6-15-10(14)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-/m0/s1" ZBZ InChIKey InChI 1.03 OWZIPHGMKGSDNS-QMMMGPOBSA-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 ZBZ "SYSTEMATIC NAME" ACDLabs 12.01 S-benzoyl-L-cysteine ZBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-(phenylcarbonylsulfanyl)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 ZBZ "Create component" 2010-02-09 RCSB ZBZ "Modify descriptor" 2011-06-04 RCSB ZBZ "Modify parent residue" 2017-01-05 RCSB ZBZ "Modify backbone" 2023-11-03 PDBE #