data_CYS # _chem_comp.id CYS _chem_comp.name CYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _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 BTC _chem_comp.formula_weight 121.158 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _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 ? _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 CYS N N N 0 1 N N N Y Y N 22.585 13.716 37.715 1.585 0.483 -0.081 N CYS 1 CYS CA CA C 0 1 N N R Y N N 22.372 13.468 39.168 0.141 0.450 0.186 CA CYS 2 CYS C C C 0 1 N N N Y N Y 21.806 14.686 39.893 -0.095 0.006 1.606 C CYS 3 CYS O O O 0 1 N N N Y N Y 22.614 15.553 40.277 0.685 -0.742 2.143 O CYS 4 CYS CB CB C 0 1 N N N N N N 23.683 13.019 39.828 -0.533 -0.530 -0.774 CB CYS 5 CYS SG SG S 0 1 N N N N N N 25.202 13.440 38.921 -0.247 0.004 -2.484 SG CYS 6 CYS OXT OXT O 0 1 N Y N Y N Y 20.565 14.747 40.076 -1.174 0.443 2.275 OXT CYS 7 CYS H H H 0 1 N N N Y Y N 22.963 12.902 37.230 1.928 -0.454 0.063 H CYS 8 CYS H2 HN2 H 0 1 N Y N Y Y N 23.171 14.537 37.565 1.693 0.682 -1.065 H2 CYS 9 CYS HA HA H 0 1 N N N Y N N 21.614 12.654 39.253 -0.277 1.446 0.042 HA CYS 10 CYS HB2 1HB H 0 1 N N N N N N 23.739 13.412 40.869 -0.114 -1.526 -0.630 HB2 CYS 11 CYS HB3 2HB H 0 1 N N N N N N 23.651 11.923 40.031 -1.604 -0.554 -0.575 HB3 CYS 12 CYS HG HG H 0 1 N N N N N N 26.013 13.162 39.329 -0.904 -0.965 -3.145 HG CYS 13 CYS HXT HXT H 0 1 N Y N Y N Y 20.212 15.505 40.527 -1.326 0.158 3.186 HXT CYS 14 # 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 CYS N CA SING N N 1 CYS N H SING N N 2 CYS N H2 SING N N 3 CYS CA C SING N N 4 CYS CA CB SING N N 5 CYS CA HA SING N N 6 CYS C O DOUB N N 7 CYS C OXT SING N N 8 CYS CB SG SING N N 9 CYS CB HB2 SING N N 10 CYS CB HB3 SING N N 11 CYS SG HG SING N N 12 CYS OXT HXT SING N N 13 # 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 CYS SMILES ACDLabs 10.04 "O=C(O)C(N)CS" CYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS)C(O)=O" CYS SMILES CACTVS 3.341 "N[CH](CS)C(O)=O" CYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S" CYS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S" CYS InChI InChI 1.03 "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" CYS InChIKey InChI 1.03 XUJNEKJLAYXESH-REOHCLBHSA-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 CYS "SYSTEMATIC NAME" ACDLabs 10.04 L-cysteine CYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-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 CYS "Create component" 1999-07-08 RCSB CYS "Modify descriptor" 2011-06-04 RCSB CYS "Modify backbone" 2023-11-03 PDBE #