data_KCY # _chem_comp.id KCY _chem_comp.name D-homocysteine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 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 2015-03-10 _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 135.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCY _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 2N0I _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 KCY C C C 0 1 N N N Y N Y 0.736 18.924 4.096 2.048 -0.285 0.033 C KCY 1 KCY N N N 0 1 N N N Y Y N 2.441 18.775 5.871 0.862 1.823 -0.201 N KCY 2 KCY O O O 0 1 N N N Y N Y -0.465 18.646 4.052 2.694 0.249 0.903 O KCY 3 KCY CA CA C 0 1 N N R Y N N 1.712 18.017 4.845 0.813 0.387 -0.509 CA KCY 4 KCY CB CB C 0 1 N N N N N N 2.682 17.352 3.860 -0.429 -0.231 0.137 CB KCY 5 KCY SD SD S 0 1 N N N N N N 2.551 15.674 1.632 -3.158 -0.371 0.263 SD KCY 6 KCY CG CG C 0 1 N N N N N N 2.232 15.975 3.401 -1.685 0.362 -0.503 CG KCY 7 KCY OXT OXT O 0 1 N Y N Y N Y 1.254 20.014 3.528 2.434 -1.474 -0.455 OXT KCY 8 KCY H HN H 0 1 N N N Y Y N 3.074 18.166 6.350 0.904 1.978 0.795 HN KCY 9 KCY HA HA H 0 1 N N N Y N N 1.131 17.223 5.337 0.768 0.248 -1.589 HA KCY 10 KCY HB HB H 0 1 N N N N N N 3.662 17.253 4.350 -0.418 -1.311 -0.016 HB KCY 11 KCY HBA HBA H 0 1 N N N N N N 2.778 17.999 2.976 -0.428 -0.015 1.205 HBA KCY 12 KCY HG HG H 0 1 N N N N N N 2.770 15.217 3.988 -1.696 1.442 -0.350 HG KCY 13 KCY HGA HGA H 0 1 N N N N N N 1.151 15.881 3.583 -1.686 0.147 -1.571 HGA KCY 14 KCY H2 HNA H 0 1 N Y N Y Y N 2.955 19.515 5.437 1.637 2.267 -0.669 HNA KCY 15 KCY HXT HXT H 0 1 N Y N Y N Y 0.563 20.510 3.106 3.233 -1.866 -0.076 HXT KCY 16 KCY HSD HSD H 0 1 N N N N N N 2.095 14.467 1.477 -4.169 0.234 -0.386 HSD KCY 17 # 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 KCY OXT C SING N N 1 KCY O C DOUB N N 2 KCY C CA SING N N 3 KCY CA N SING N N 4 KCY N H SING N N 5 KCY N H2 SING N N 6 KCY OXT HXT SING N N 7 KCY CB CA SING N N 8 KCY CA HA SING N N 9 KCY HBA CB SING N N 10 KCY CG CB SING N N 11 KCY CB HB SING N N 12 KCY SD CG SING N N 13 KCY SD HSD SING N N 14 KCY CG HG SING N N 15 KCY CG HGA SING N N 16 # 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 KCY SMILES ACDLabs 12.01 "C(C(N)CCS)(=O)O" KCY InChI InChI 1.03 "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1" KCY InChIKey InChI 1.03 FFFHZYDWPBMWHY-GSVOUGTGSA-N KCY SMILES_CANONICAL CACTVS 3.385 "N[C@H](CCS)C(O)=O" KCY SMILES CACTVS 3.385 "N[CH](CCS)C(O)=O" KCY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CS)[C@H](C(=O)O)N" KCY SMILES "OpenEye OEToolkits" 1.7.6 "C(CS)C(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 KCY "SYSTEMATIC NAME" ACDLabs 12.01 D-homocysteine KCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-4-sulfanyl-butanoic 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 KCY "Create component" 2015-03-10 RCSB KCY "Initial release" 2015-04-15 RCSB KCY "Modify backbone" 2023-11-03 PDBE #