data_HCM # _chem_comp.id HCM _chem_comp.name "(2S)-2-amino-4-(methyldisulfanyl)butanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms S-methylsulfanyl-homocystein _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 181.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCM _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 4IF7 _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.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 HCM C1 C1 C 0 1 N N N 37.639 -15.025 4.804 3.630 0.874 1.150 C1 HCM 1 HCM S2 S2 S 0 1 N N N 39.020 -13.900 4.937 2.673 0.889 -0.390 S2 HCM 2 HCM SD SD S 0 1 N N N 40.513 -15.033 5.702 2.040 -1.054 -0.559 SD HCM 3 HCM CG CG C 0 1 N N N 40.264 -15.105 7.506 0.531 -1.081 0.448 CG HCM 4 HCM CB CB C 0 1 N N N 39.713 -13.773 7.991 -0.564 -0.278 -0.255 CB HCM 5 HCM CA CA C 0 1 N N S 40.536 -13.066 9.085 -1.837 -0.300 0.594 CA HCM 6 HCM C C C 0 1 N N N 41.945 -13.601 9.361 -2.877 0.591 -0.036 C HCM 7 HCM OXT OXT O 0 1 N Y N 42.286 -13.485 10.570 -2.820 1.920 0.145 OXT HCM 8 HCM O O O 0 1 N N N 42.665 -14.053 8.434 -3.761 0.109 -0.703 O HCM 9 HCM N N N 0 1 N N N 40.466 -11.608 8.941 -2.351 -1.674 0.669 N HCM 10 HCM H11 H11 H 0 1 N N N 36.769 -14.492 4.392 4.022 1.873 1.344 H11 HCM 11 HCM H12 H12 H 0 1 N N N 37.908 -15.858 4.138 2.986 0.570 1.975 H12 HCM 12 HCM H13 H13 H 0 1 N N N 37.389 -15.418 5.800 4.458 0.171 1.057 H13 HCM 13 HCM HG1 HG1 H 0 1 N N N 39.551 -15.907 7.747 0.200 -2.111 0.578 HG1 HCM 14 HCM HG2 HG2 H 0 1 N N N 41.225 -15.308 8.002 0.737 -0.640 1.423 HG2 HCM 15 HCM HB2 HB2 H 0 1 N N N 39.652 -13.098 7.125 -0.233 0.753 -0.385 HB2 HCM 16 HCM HB1 HB1 H 0 1 N N N 38.703 -13.950 8.390 -0.770 -0.719 -1.230 HB1 HCM 17 HCM HA HA H 0 1 N N N 39.984 -13.281 10.012 -1.611 0.059 1.598 HA HCM 18 HCM HXT HXT H 0 1 N Y N 43.178 -13.793 10.679 -3.509 2.450 -0.279 HXT HCM 19 HCM H H H 0 1 N N N 41.007 -11.175 9.662 -3.155 -1.727 1.277 H HCM 20 HCM H2 H2 H 0 1 N Y N 40.829 -11.344 8.047 -2.568 -2.030 -0.250 H2 HCM 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 HCM C1 S2 SING N N 1 HCM S2 SD SING N N 2 HCM SD CG SING N N 3 HCM CG CB SING N N 4 HCM CB CA SING N N 5 HCM O C DOUB N N 6 HCM N CA SING N N 7 HCM CA C SING N N 8 HCM C OXT SING N N 9 HCM C1 H11 SING N N 10 HCM C1 H12 SING N N 11 HCM C1 H13 SING N N 12 HCM CG HG1 SING N N 13 HCM CG HG2 SING N N 14 HCM CB HB2 SING N N 15 HCM CB HB1 SING N N 16 HCM CA HA SING N N 17 HCM OXT HXT SING N N 18 HCM N H SING N N 19 HCM N H2 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 HCM SMILES ACDLabs 12.01 "O=C(O)C(N)CCSSC" HCM InChI InChI 1.03 "InChI=1S/C5H11NO2S2/c1-9-10-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" HCM InChIKey InChI 1.03 FBHYROPXAAGPRS-BYPYZUCNSA-N HCM SMILES_CANONICAL CACTVS 3.370 "CSSCC[C@H](N)C(O)=O" HCM SMILES CACTVS 3.370 "CSSCC[CH](N)C(O)=O" HCM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSSCC[C@@H](C(=O)O)N" HCM SMILES "OpenEye OEToolkits" 1.7.6 "CSSCCC(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 HCM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(methyldisulfanyl)butanoic acid" HCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-4-(methyldisulfanyl)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 HCM "Create component" 2012-12-18 PDBJ HCM "Initial release" 2013-12-18 RCSB HCM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HCM _pdbx_chem_comp_synonyms.name S-methylsulfanyl-homocystein _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##