data_M0H # _chem_comp.id M0H _chem_comp.name "S-(HYDROXYMETHYL)-L-CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 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 2007-04-30 _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 151.184 _chem_comp.one_letter_code C _chem_comp.three_letter_code M0H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 EBI # 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 M0H O OXT O 0 1 N N N Y N Y 13.899 7.913 43.670 3.009 -0.083 0.864 OXT M0H 1 M0H OXT O O 0 1 N Y N Y N Y 14.928 5.976 43.046 2.577 1.590 -0.512 O M0H 2 M0H C C C 0 1 N N N Y N Y 14.130 6.915 42.791 2.293 0.389 0.014 C M0H 3 M0H CA CA C 0 1 N N R Y N N 13.355 6.931 41.457 1.080 -0.372 -0.458 CA M0H 4 M0H N N N 0 1 N N N Y Y N 11.935 7.310 41.670 1.234 -1.794 -0.123 N M0H 5 M0H CB CB C 0 1 N N N N N N 14.061 8.004 40.564 -0.169 0.182 0.231 CB M0H 6 M0H SG SG S 0 1 N N N N N N 13.275 7.955 38.886 -1.628 -0.734 -0.336 SG M0H 7 M0H CD CD C 0 1 N N N N N N 14.438 6.886 37.946 -2.984 0.054 0.576 CD M0H 8 M0H OE OE O 0 1 N N N N N N 15.418 7.658 37.155 -3.270 1.329 -0.004 OE M0H 9 M0H HXT HO H 0 1 N Y N Y N Y 15.302 6.103 43.910 3.365 2.040 -0.178 HO M0H 10 M0H HA HA H 0 1 N N N Y N N 13.358 5.935 40.989 0.979 -0.262 -1.537 HA M0H 11 M0H H HN1 H 0 1 N N N Y Y N 11.756 7.395 42.650 1.330 -1.923 0.873 HN1 M0H 12 M0H H2 HN2 H 0 1 N Y N Y Y N 11.753 8.185 41.221 0.464 -2.336 -0.485 HN2 M0H 13 M0H HB1 HB1 H 0 1 N N N N N N 13.938 9.003 41.008 -0.067 0.072 1.311 HB1 M0H 14 M0H HB2 HB2 H 0 1 N N N N N N 15.137 7.791 40.489 -0.283 1.237 -0.017 HB2 M0H 15 M0H HD1 HD1 H 0 1 N N N N N N 14.989 6.260 38.663 -3.872 -0.576 0.523 HD1 M0H 16 M0H HD2 HD2 H 0 1 N N N N N N 13.842 6.286 37.242 -2.693 0.186 1.618 HD2 M0H 17 M0H HE HE H 0 1 N N N N N N 15.066 7.824 36.288 -3.986 1.809 0.434 HE M0H 18 # 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 M0H O C DOUB N N 1 M0H OXT C SING N N 2 M0H OXT HXT SING N N 3 M0H C CA SING N N 4 M0H CA N SING N N 5 M0H CA CB SING N N 6 M0H CA HA SING N N 7 M0H N H SING N N 8 M0H N H2 SING N N 9 M0H CB SG SING N N 10 M0H CB HB1 SING N N 11 M0H CB HB2 SING N N 12 M0H SG CD SING N N 13 M0H CD OE SING N N 14 M0H CD HD1 SING N N 15 M0H CD HD2 SING N N 16 M0H OE HE SING N N 17 # 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 M0H SMILES ACDLabs 10.04 "O=C(O)C(N)CSCO" M0H SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSCO)C(O)=O" M0H SMILES CACTVS 3.341 "N[CH](CSCO)C(O)=O" M0H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SCO" M0H SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SCO" M0H InChI InChI 1.03 "InChI=1S/C4H9NO3S/c5-3(4(7)8)1-9-2-6/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" M0H InChIKey InChI 1.03 FOTRPRWMLKFGLW-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 M0H "SYSTEMATIC NAME" ACDLabs 10.04 "S-(hydroxymethyl)-L-cysteine" M0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(hydroxymethylsulfanyl)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 M0H "Create component" 2007-04-30 EBI M0H "Modify descriptor" 2011-06-04 RCSB M0H "Modify backbone" 2023-11-03 PDBE #