data_CMS # _chem_comp.id CMS _chem_comp.name "CARBAMOYL SARCOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 132.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CMS _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 1CHM _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.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 CMS C1 C1 C 0 1 N N N 43.287 82.080 49.002 -0.439 0.027 1.507 C1 CMS 1 CMS C2 C2 C 0 1 N N N 41.579 81.606 47.249 1.939 0.064 0.984 C2 CMS 2 CMS C3 C3 C 0 1 N N N 43.552 82.830 46.855 0.216 0.976 -0.638 C3 CMS 3 CMS C4 C4 C 0 1 N N N 44.174 82.338 45.582 -0.008 -0.090 -1.679 C4 CMS 4 CMS N1 N1 N 0 1 N N N 42.489 83.013 49.630 -1.729 0.184 1.148 N1 CMS 5 CMS N3 N3 N 0 1 N N N 42.997 81.763 47.708 0.543 0.346 0.642 N3 CMS 6 CMS O1 O1 O 0 1 N N N 44.645 83.235 44.799 0.094 -1.256 -1.381 O1 CMS 7 CMS O2 O2 O 0 1 N N N 44.083 81.054 45.340 -0.322 0.255 -2.938 O2 CMS 8 CMS O3 O3 O 0 1 N N N 44.250 81.572 49.621 -0.163 -0.401 2.610 O3 CMS 9 CMS H21 1H2 H 0 1 N N N 41.341 81.346 46.190 1.993 -0.318 2.003 H21 CMS 10 CMS H22 2H2 H 0 1 N N N 41.083 80.855 47.908 2.339 -0.679 0.295 H22 CMS 11 CMS H23 3H2 H 0 1 N N N 41.026 82.539 47.508 2.525 0.980 0.909 H23 CMS 12 CMS H31 1H3 H 0 1 N N N 44.278 83.450 47.429 -0.688 1.573 -0.529 H31 CMS 13 CMS H32 2H3 H 0 1 N N N 42.775 83.599 46.637 1.040 1.618 -0.949 H32 CMS 14 CMS HN11 1HN1 H 0 0 N N N 42.705 83.250 50.598 -2.435 0.027 1.795 HN11 CMS 15 CMS HN12 2HN1 H 0 0 N N N 41.514 82.717 49.567 -1.952 0.454 0.243 HN12 CMS 16 CMS HO2 HO2 H 0 1 N N N 44.477 80.742 44.533 -0.466 -0.428 -3.605 HO2 CMS 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 CMS C1 N1 SING N N 1 CMS C1 N3 SING N N 2 CMS C1 O3 DOUB N N 3 CMS C2 N3 SING N N 4 CMS C2 H21 SING N N 5 CMS C2 H22 SING N N 6 CMS C2 H23 SING N N 7 CMS C3 C4 SING N N 8 CMS C3 N3 SING N N 9 CMS C3 H31 SING N N 10 CMS C3 H32 SING N N 11 CMS C4 O1 DOUB N N 12 CMS C4 O2 SING N N 13 CMS N1 HN11 SING N N 14 CMS N1 HN12 SING N N 15 CMS O2 HO2 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 CMS SMILES ACDLabs 10.04 "O=C(O)CN(C(=O)N)C" CMS SMILES_CANONICAL CACTVS 3.341 "CN(CC(O)=O)C(N)=O" CMS SMILES CACTVS 3.341 "CN(CC(O)=O)C(N)=O" CMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(CC(=O)O)C(=O)N" CMS SMILES "OpenEye OEToolkits" 1.5.0 "CN(CC(=O)O)C(=O)N" CMS InChI InChI 1.03 "InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)" CMS InChIKey InChI 1.03 SREKYKXYSQMOIB-UHFFFAOYSA-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 CMS "SYSTEMATIC NAME" ACDLabs 10.04 N-carbamoyl-N-methylglycine CMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(aminocarbonyl-methyl-amino)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 CMS "Create component" 1999-07-08 RCSB CMS "Modify descriptor" 2011-06-04 RCSB #