data_XCN # _chem_comp.id XCN _chem_comp.name S-cyano-L-cysteine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-21 _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 146.168 _chem_comp.one_letter_code C _chem_comp.three_letter_code XCN _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 3OWS _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 XCN C C C 0 1 N N N Y N Y -12.132 -41.377 -2.969 2.226 -0.360 -0.025 C XCN 1 XCN N N N 0 1 N N N Y Y N -10.257 -42.831 -2.479 1.058 1.763 -0.205 N XCN 2 XCN O O O 0 1 N N N Y N Y -11.543 -40.606 -3.713 2.839 -0.034 -1.014 O XCN 3 XCN CA CA C 0 1 N N R Y N N -11.387 -42.129 -1.885 1.014 0.427 0.403 CA XCN 4 XCN CB CB C 0 1 N N N N N N -10.934 -41.139 -0.812 -0.253 -0.299 -0.052 CB XCN 5 XCN NC NC N 0 1 N N N N N N -12.529 -38.009 -1.583 -3.843 -1.084 -0.600 NC XCN 6 XCN SG SG S 0 1 N N N N N N -12.361 -40.400 -0.080 -1.709 0.646 0.462 SG XCN 7 XCN CS CS C 0 1 N N N N N N -12.425 -38.959 -0.943 -3.020 -0.417 -0.191 CS XCN 8 XCN OXT OXT O 0 1 N Y N Y N Y -13.540 -41.572 -3.124 2.621 -1.426 0.689 OXT XCN 9 XCN H HN H 0 1 N N N Y Y N -9.762 -43.329 -1.767 1.852 2.288 0.131 HN XCN 10 XCN H2 HNX H 0 1 N Y N Y Y N -10.590 -43.476 -3.167 1.064 1.702 -1.212 HNX XCN 11 XCN HA HA H 0 1 N N N Y N N -12.041 -42.875 -1.410 1.008 0.522 1.489 HA XCN 12 XCN HB HB H 0 1 N N N N N N -10.354 -41.668 -0.041 -0.247 -0.394 -1.138 HB XCN 13 XCN HBA HBA H 0 1 N N N N N N -10.306 -40.360 -1.268 -0.285 -1.291 0.399 HBA XCN 14 XCN HXT HXT H 0 1 N Y N Y N Y -13.858 -41.035 -3.840 3.403 -1.899 0.375 HXT XCN 15 # 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 XCN C CA SING N N 1 XCN C OXT SING N N 2 XCN N CA SING N N 3 XCN N H SING N N 4 XCN N H2 SING N N 5 XCN O C DOUB N N 6 XCN CA CB SING N N 7 XCN CA HA SING N N 8 XCN CB SG SING N N 9 XCN CB HB SING N N 10 XCN CB HBA SING N N 11 XCN NC CS TRIP N N 12 XCN CS SG SING N N 13 XCN OXT HXT SING N N 14 # 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 XCN SMILES ACDLabs 12.01 "O=C(O)C(N)CSC#N" XCN SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CSC#N)C(O)=O" XCN SMILES CACTVS 3.370 "N[CH](CSC#N)C(O)=O" XCN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)SC#N" XCN SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)SC#N" XCN InChI InChI 1.03 "InChI=1S/C4H6N2O2S/c5-2-9-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" XCN InChIKey InChI 1.03 SZWQJLWRBFBNHI-VKHMYHEASA-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 XCN "SYSTEMATIC NAME" ACDLabs 12.01 S-cyano-L-cysteine XCN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-thiocyanato-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 XCN "Create component" 2010-09-21 RCSB XCN "Modify descriptor" 2011-06-04 RCSB XCN "Modify backbone" 2023-11-03 PDBE #