data_MSA # _chem_comp.id MSA _chem_comp.name "(2-S-METHYL) SARCOSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id GLY _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 135.185 _chem_comp.one_letter_code G _chem_comp.three_letter_code MSA _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 1CWJ _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 MSA N N N 0 1 N N N Y Y N 10.764 37.742 17.650 -1.297 0.689 0.289 N MSA 1 MSA CA CA C 0 1 N N R Y N N 11.219 38.301 16.372 -0.240 -0.272 -0.050 CA MSA 2 MSA C C C 0 1 N N N Y N Y 10.163 39.206 15.720 0.075 -0.171 -1.520 C MSA 3 MSA O O O 0 1 N N N Y N Y 10.251 40.443 15.827 -0.065 -1.134 -2.236 O MSA 4 MSA OXT OXT O 0 1 N Y N Y N Y 9.162 38.605 15.045 0.514 0.988 -2.034 OXT MSA 5 MSA CN CN C 0 1 N N N N N N 10.253 38.659 18.712 -2.273 -0.030 1.118 CN MSA 6 MSA SB SB S 0 1 N N N N N N 12.784 39.173 16.553 1.249 0.099 0.915 SB MSA 7 MSA CG CG C 0 1 N N N N N N 13.839 37.767 16.781 0.654 -0.309 2.579 CG MSA 8 MSA H HN H 0 1 N Y N Y Y N 11.514 37.174 18.043 -1.766 0.923 -0.573 H MSA 9 MSA HA HA H 0 1 N N N Y N N 11.379 37.435 15.688 -0.580 -1.281 0.179 HA MSA 10 MSA HXT HXT H 0 1 N Y N Y N Y 8.508 39.164 14.641 0.717 1.053 -2.978 HXT MSA 11 MSA HN1 1HN H 0 1 N N N N N N 9.907 38.234 19.683 -3.032 0.665 1.474 HN1 MSA 12 MSA HN2 2HN H 0 1 N N N N N N 11.028 39.432 18.917 -2.747 -0.812 0.525 HN2 MSA 13 MSA HN3 3HN H 0 1 N N N N N N 9.432 39.279 18.282 -1.763 -0.480 1.971 HN3 MSA 14 MSA HG1 1HG H 0 1 N N N N N N 14.808 38.307 16.893 1.479 -0.234 3.288 HG1 MSA 15 MSA HG2 2HG H 0 1 N N N N N N 13.562 37.065 17.602 -0.133 0.387 2.865 HG2 MSA 16 MSA HG3 3HG H 0 1 N N N N N N 13.796 36.980 15.992 0.261 -1.325 2.585 HG3 MSA 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 MSA N CA SING N N 1 MSA N CN SING N N 2 MSA N H SING N N 3 MSA CA C SING N N 4 MSA CA SB SING N N 5 MSA CA HA SING N N 6 MSA C O DOUB N N 7 MSA C OXT SING N N 8 MSA OXT HXT SING N N 9 MSA CN HN1 SING N N 10 MSA CN HN2 SING N N 11 MSA CN HN3 SING N N 12 MSA SB CG SING N N 13 MSA CG HG1 SING N N 14 MSA CG HG2 SING N N 15 MSA CG HG3 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 MSA SMILES ACDLabs 10.04 "O=C(O)C(SC)NC" MSA SMILES_CANONICAL CACTVS 3.341 "CN[C@H](SC)C(O)=O" MSA SMILES CACTVS 3.341 "CN[CH](SC)C(O)=O" MSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@@H](C(=O)O)SC" MSA SMILES "OpenEye OEToolkits" 1.5.0 "CNC(C(=O)O)SC" MSA InChI InChI 1.03 "InChI=1S/C4H9NO2S/c1-5-3(8-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1" MSA InChIKey InChI 1.03 MOIPICHFNZESGC-GSVOUGTGSA-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 MSA "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-(methylamino)(methylsulfanyl)ethanoic acid" MSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-methylamino-2-methylsulfanyl-ethanoic 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 MSA "Create component" 1999-07-08 RCSB MSA "Modify descriptor" 2011-06-04 RCSB MSA "Modify backbone" 2023-11-03 PDBE #