data_OCY # _chem_comp.id OCY _chem_comp.name HYDROXYETHYLCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 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 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 ? _chem_comp.formula_weight 165.211 _chem_comp.one_letter_code C _chem_comp.three_letter_code OCY _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 1VSH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 OCY N N N 0 1 N N N Y Y N 50.463 46.553 61.429 1.752 -0.130 1.693 N OCY 1 OCY CA CA C 0 1 N N R Y N N 49.769 47.206 60.342 0.383 0.401 1.665 CA OCY 2 OCY CB CB C 0 1 N N N N N N 50.411 46.901 59.000 -0.331 -0.094 0.407 CB OCY 3 OCY SG SG S 0 1 N N N N N N 50.390 45.295 58.299 0.567 0.472 -1.062 SG OCY 4 OCY CD CD C 0 1 N N N N N N 51.091 44.010 59.350 -0.474 -0.241 -2.364 CD OCY 5 OCY CE CE C 0 1 N N N N N N 52.397 44.503 59.971 0.104 0.116 -3.734 CE OCY 6 OCY OZ OZ O 0 1 N N N N N N 53.500 43.938 59.280 -0.716 -0.446 -4.760 OZ OCY 7 OCY C C C 0 1 N N N Y N Y 48.308 46.774 60.309 -0.363 -0.069 2.886 C OCY 8 OCY O O O 0 1 N N N Y N Y 47.475 47.393 59.667 -0.085 -1.131 3.392 O OCY 9 OCY OXT OXT O 0 1 N Y N Y N Y 48.004 45.666 60.984 -1.337 0.689 3.412 OXT OCY 10 OCY H 1HN H 0 1 N N N Y Y N 50.031 46.757 62.330 2.179 0.121 0.814 H OCY 11 OCY H2 2HN H 0 1 N Y N Y Y N 51.455 46.787 61.430 1.672 -1.135 1.699 H2 OCY 12 OCY HA HA H 0 1 N N N Y N N 49.834 48.304 60.522 0.417 1.491 1.658 HA OCY 13 OCY HB2 1HB H 0 1 N N N N N N 49.978 47.603 58.250 -0.365 -1.184 0.414 HB2 OCY 14 OCY HB3 2HB H 0 1 N N N N N N 51.473 47.235 59.049 -1.347 0.299 0.387 HB3 OCY 15 OCY HD2 1HD H 0 1 N N N N N N 50.366 43.658 60.121 -0.503 -1.325 -2.253 HD2 OCY 16 OCY HD3 2HD H 0 1 N N N N N N 51.224 43.047 58.802 -1.485 0.158 -2.281 HD3 OCY 17 OCY HE2 1HE H 0 1 N N N N N N 52.450 45.616 60.007 0.132 1.200 -3.845 HE2 OCY 18 OCY HE3 2HE H 0 1 N N N N N N 52.441 44.303 61.067 1.114 -0.284 -3.817 HE3 OCY 19 OCY HZ HOZ H 0 1 N N N N N N 54.312 44.244 59.666 -0.317 -0.198 -5.605 HZ OCY 20 OCY HXT HXT H 0 1 N Y N Y N Y 47.093 45.396 60.963 -1.816 0.387 4.196 HXT OCY 21 # 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 OCY N CA SING N N 1 OCY N H SING N N 2 OCY N H2 SING N N 3 OCY CA CB SING N N 4 OCY CA C SING N N 5 OCY CA HA SING N N 6 OCY CB SG SING N N 7 OCY CB HB2 SING N N 8 OCY CB HB3 SING N N 9 OCY SG CD SING N N 10 OCY CD CE SING N N 11 OCY CD HD2 SING N N 12 OCY CD HD3 SING N N 13 OCY CE OZ SING N N 14 OCY CE HE2 SING N N 15 OCY CE HE3 SING N N 16 OCY OZ HZ SING N N 17 OCY C O DOUB N N 18 OCY C OXT SING N N 19 OCY OXT HXT SING N N 20 # 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 OCY SMILES ACDLabs 10.04 "O=C(O)C(N)CSCCO" OCY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSCCO)C(O)=O" OCY SMILES CACTVS 3.341 "N[CH](CSCCO)C(O)=O" OCY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSC[C@@H](C(=O)O)N)O" OCY SMILES "OpenEye OEToolkits" 1.5.0 "C(CSCC(C(=O)O)N)O" OCY InChI InChI 1.03 "InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1" OCY InChIKey InChI 1.03 MWFRVMDVLYIXJF-BYPYZUCNSA-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 OCY "SYSTEMATIC NAME" ACDLabs 10.04 "S-(2-hydroxyethyl)-L-cysteine" OCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-hydroxyethylsulfanyl)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 OCY "Create component" 1999-07-08 PDBJ OCY "Modify descriptor" 2011-06-04 RCSB OCY "Modify backbone" 2023-11-03 PDBE #