data_2MT # _chem_comp.id 2MT _chem_comp.name "(4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms "2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID; (DMT)THIAZOLIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-16 _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 161.222 _chem_comp.one_letter_code P _chem_comp.three_letter_code 2MT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SBU _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 2MT N N N 0 1 N N N Y Y N 7.014 1.138 -0.125 1.524 -0.415 -2.448 N 2MT 1 2MT CA CA C 0 1 N N R Y N N 6.218 1.753 0.996 1.984 -0.153 -1.076 CA 2MT 2 2MT C C C 0 1 N N N Y N Y 4.665 1.478 0.795 0.901 -0.611 -0.153 C 2MT 3 2MT O O O 0 1 N N N Y N Y 4.242 1.418 -0.367 -0.164 -1.094 -0.506 O 2MT 4 2MT CB CB C 0 1 N N N N N N 6.446 3.299 0.909 2.243 1.338 -0.937 CB 2MT 5 2MT SG SG S 0 1 N N N N N N 6.594 3.649 -0.837 3.066 1.773 -2.485 SG 2MT 6 2MT CD1 CD1 C 0 1 N N N N N N 7.400 2.088 -1.227 2.449 0.288 -3.360 CD1 2MT 7 2MT CD2 CD2 C 0 1 N N N N N N 8.917 2.382 -1.274 1.707 0.720 -4.627 CD2 2MT 8 2MT CD3 CD3 C 0 1 N N N N N N 6.850 1.709 -2.622 3.628 -0.621 -3.719 CD3 2MT 9 2MT OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.260 -0.414 1.139 OXT 2MT 10 2MT H HN H 0 1 N Y N Y Y N 6.517 0.335 -0.510 1.518 -1.417 -2.638 H 2MT 11 2MT HA HA H 0 1 N N N Y N N 6.676 1.318 1.930 2.884 -0.737 -0.850 HA 2MT 12 2MT HB2 2HB H 0 1 N N N N N N 5.624 3.916 1.331 1.318 1.917 -0.839 HB2 2MT 13 2MT HB3 1HB H 0 1 N N N N N N 7.376 3.688 1.380 2.885 1.563 -0.080 HB3 2MT 14 2MT HD21 1HD2 H 0 0 N N N N N N 9.509 1.495 -1.565 0.706 1.088 -4.381 HD21 2MT 15 2MT HD22 2HD2 H 0 0 N N N N N N 9.298 2.721 -0.292 2.252 1.519 -5.139 HD22 2MT 16 2MT HD23 3HD2 H 0 0 N N N N N N 9.153 3.182 -2.000 1.603 -0.123 -5.318 HD23 2MT 17 2MT HD31 1HD3 H 0 0 N N N N N N 5.758 1.538 -2.599 4.108 -1.004 -2.814 HD31 2MT 18 2MT HD32 2HD3 H 0 0 N N N N N N 7.314 0.791 -3.028 3.289 -1.472 -4.317 HD32 2MT 19 2MT HD33 3HD3 H 0 0 N N N N N N 7.030 2.512 -3.360 4.376 -0.069 -4.298 HD33 2MT 20 2MT HXT HXT H 0 1 N Y N Y N Y -0.927 -0.164 -0.120 0.561 -0.707 1.762 HXT 2MT 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 2MT N CA SING N N 1 2MT N CD1 SING N N 2 2MT N H SING N N 3 2MT CA C SING N N 4 2MT CA CB SING N N 5 2MT CA HA SING N N 6 2MT C O DOUB N N 7 2MT C OXT SING N N 8 2MT CB SG SING N N 9 2MT CB HB2 SING N N 10 2MT CB HB3 SING N N 11 2MT SG CD1 SING N N 12 2MT CD1 CD2 SING N N 13 2MT CD1 CD3 SING N N 14 2MT CD2 HD21 SING N N 15 2MT CD2 HD22 SING N N 16 2MT CD2 HD23 SING N N 17 2MT CD3 HD31 SING N N 18 2MT CD3 HD32 SING N N 19 2MT CD3 HD33 SING N N 20 2MT OXT HXT SING N N 21 # 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 2MT SMILES ACDLabs 10.04 "O=C(O)C1NC(SC1)(C)C" 2MT SMILES_CANONICAL CACTVS 3.341 "CC1(C)N[C@@H](CS1)C(O)=O" 2MT SMILES CACTVS 3.341 "CC1(C)N[CH](CS1)C(O)=O" 2MT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(N[C@@H](CS1)C(=O)O)C" 2MT SMILES "OpenEye OEToolkits" 1.5.0 "CC1(NC(CS1)C(=O)O)C" 2MT InChI InChI 1.03 "InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1" 2MT InChIKey InChI 1.03 OCQICQZUUHJWGZ-BYPYZUCNSA-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 2MT "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid" 2MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic 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 2MT "Create component" 2004-02-16 RCSB 2MT "Modify descriptor" 2011-06-04 RCSB 2MT "Modify synonyms" 2020-06-05 PDBE 2MT "Modify backbone" 2023-11-03 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 2MT "2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID" ? ? 2 2MT "(DMT)THIAZOLIDINE" ? ? #