data_HCS # _chem_comp.id HCS _chem_comp.name "2-AMINO-4-MERCAPTO-BUTYRIC ACID" _chem_comp.type "L-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 L-Homocysteine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-14 _chem_comp.pdbx_modified_date 2024-02-28 _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 X _chem_comp.three_letter_code HCS _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 1JVI _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 HCS N N N 0 1 N N N Y Y N -32.947 20.755 -1.085 1.814 0.239 0.817 N HCS 1 HCS CA CA C 0 1 N N S Y N N -33.008 21.975 -0.288 0.374 0.527 0.821 CA HCS 2 HCS CB CB C 0 1 N N N N N N -31.609 22.561 -0.103 -0.275 -0.101 -0.412 CB HCS 3 HCS CG CG C 0 1 N N N N N N -30.697 21.854 0.886 0.357 0.485 -1.676 CG HCS 4 HCS SD SD S 0 1 N N N N N N -29.170 22.857 0.998 -0.412 -0.259 -3.140 SD HCS 5 HCS C C C 0 1 N N N Y N Y -33.907 23.045 -0.921 -0.249 -0.050 2.066 C HCS 6 HCS OXT OXT O 0 1 N Y N Y N Y -34.122 23.004 -2.158 -1.326 0.536 2.611 OXT HCS 7 HCS O O O 0 1 N N N Y N Y -34.375 23.924 -0.164 0.219 -1.041 2.573 O HCS 8 HCS H H H 0 1 N N N Y Y N -33.880 20.363 -1.208 1.909 -0.765 0.833 H HCS 9 HCS H2 H2 H 0 1 N Y N Y Y N -32.299 20.074 -0.688 2.169 0.549 -0.074 H2 HCS 10 HCS HA HCA H 0 1 N N N Y N N -33.444 21.687 0.696 0.219 1.605 0.804 HCA HCS 11 HCS HB2 HB2 H 0 1 N N N N N N -31.101 22.634 -1.092 -0.120 -1.179 -0.395 HB2 HCS 12 HCS HB3 HB3 H 0 1 N N N N N N -31.688 23.639 0.167 -1.344 0.112 -0.409 HB3 HCS 13 HCS HG2 HG2 H 0 1 N N N N N N -31.177 21.670 1.875 0.202 1.564 -1.693 HG2 HCS 14 HCS HG3 HG3 H 0 1 N N N N N N -30.505 20.787 0.624 1.426 0.271 -1.679 HG3 HCS 15 HCS HD HD H 0 1 N N N N N N -28.599 22.415 1.616 0.268 0.375 -4.110 HD HCS 16 HCS HXT HXT H 0 1 N Y N Y N Y -34.678 23.666 -2.550 -1.726 0.165 3.410 HXT HCS 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 HCS N CA SING N N 1 HCS N H SING N N 2 HCS N H2 SING N N 3 HCS CA CB SING N N 4 HCS CA C SING N N 5 HCS CA HA SING N N 6 HCS CB CG SING N N 7 HCS CB HB2 SING N N 8 HCS CB HB3 SING N N 9 HCS CG SD SING N N 10 HCS CG HG2 SING N N 11 HCS CG HG3 SING N N 12 HCS SD HD SING N N 13 HCS C OXT SING N N 14 HCS C O DOUB N N 15 HCS OXT HXT 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 HCS SMILES ACDLabs 10.04 "O=C(O)C(N)CCS" HCS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCS)C(O)=O" HCS SMILES CACTVS 3.341 "N[CH](CCS)C(O)=O" HCS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS)[C@@H](C(=O)O)N" HCS SMILES "OpenEye OEToolkits" 1.5.0 "C(CS)C(C(=O)O)N" HCS InChI InChI 1.03 "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" HCS InChIKey InChI 1.03 FFFHZYDWPBMWHY-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 HCS "SYSTEMATIC NAME" ACDLabs 10.04 L-homocysteine HCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-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 HCS "Create component" 2001-08-14 RCSB HCS "Modify descriptor" 2011-06-04 RCSB HCS "Modify backbone" 2023-11-03 PDBE HCS "Modify synonyms" 2024-02-28 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HCS _pdbx_chem_comp_synonyms.name L-Homocysteine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #