data_2MM # _chem_comp.id 2MM _chem_comp.name N,N-dimethyl-L-methionine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-14 _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 177.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2MM _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 3CJQ _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 2MM CE CE C 0 1 N N N 24.136 34.483 -47.653 4.384 0.404 -0.484 CE 2MM 1 2MM SD SD S 0 1 N N N 24.578 33.238 -48.834 3.068 -0.482 0.396 SD 2MM 2 2MM CG CG C 0 1 N N N 22.980 32.622 -49.362 1.564 0.075 -0.450 CG 2MM 3 2MM CB CB C 0 1 N N N 23.099 31.125 -49.706 0.343 -0.594 0.186 CB 2MM 4 2MM CA CA C 0 1 N N S 21.833 30.382 -50.093 -0.926 -0.124 -0.528 CA 2MM 5 2MM C C C 0 1 N N N 21.087 31.306 -50.998 -2.115 -0.874 0.015 C 2MM 6 2MM O O O 0 1 N N N 21.468 31.474 -52.164 -2.761 -0.406 0.922 O 2MM 7 2MM N N N 0 1 N N N 22.109 29.011 -50.686 -1.110 1.316 -0.303 N 2MM 8 2MM CN2 CN2 C 0 1 N N N 22.632 28.964 -52.061 -2.378 1.781 -0.882 CN2 2MM 9 2MM CN1 CN1 C 0 1 N N N 20.890 28.185 -50.721 -1.035 1.638 1.128 CN1 2MM 10 2MM OXT OXT O 0 1 N N N 19.315 31.239 -50.423 -2.455 -2.062 -0.508 OXT 2MM 11 2MM HE HE H 0 1 N N N 24.044 34.027 -46.656 4.368 0.125 -1.538 HE 2MM 12 2MM HEA HEA H 0 1 N N N 24.914 35.260 -47.631 4.223 1.479 -0.391 HEA 2MM 13 2MM HEB HEB H 0 1 N N N 23.175 34.935 -47.939 5.350 0.142 -0.053 HEB 2MM 14 2MM HG HG H 0 1 N N N 22.248 32.756 -48.552 1.474 1.157 -0.358 HG 2MM 15 2MM HGA HGA H 0 1 N N N 22.646 33.178 -50.250 1.618 -0.197 -1.505 HGA 2MM 16 2MM HB HB H 0 1 N N N 23.785 31.050 -50.563 0.433 -1.676 0.094 HB 2MM 17 2MM HBA HBA H 0 1 N N N 23.430 30.648 -48.772 0.289 -0.322 1.240 HBA 2MM 18 2MM HA HA H 0 1 N N N 21.220 30.138 -49.213 -0.833 -0.316 -1.597 HA 2MM 19 2MM HN2 HN2 H 0 1 N N N 21.793 28.952 -52.773 -3.210 1.297 -0.370 HN2 2MM 20 2MM HN2A HN2A H 0 0 N N N 23.257 29.850 -52.246 -2.456 2.862 -0.763 HN2A 2MM 21 2MM HN2B HN2B H 0 0 N N N 23.237 28.054 -52.192 -2.407 1.529 -1.942 HN2B 2MM 22 2MM HN1 HN1 H 0 1 N N N 20.556 27.979 -49.693 -0.048 1.376 1.508 HN1 2MM 23 2MM HN1A HN1A H 0 0 N N N 20.098 28.723 -51.263 -1.207 2.705 1.269 HN1A 2MM 24 2MM HN1B HN1B H 0 0 N N N 21.105 27.236 -51.233 -1.794 1.074 1.668 HN1B 2MM 25 2MM HOXT HOXT H 0 0 N N N 18.736 31.354 -51.167 -3.225 -2.506 -0.126 HOXT 2MM 26 # 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 2MM SD CE SING N N 1 2MM CE HE SING N N 2 2MM CE HEA SING N N 3 2MM CE HEB SING N N 4 2MM CG SD SING N N 5 2MM CB CG SING N N 6 2MM CG HG SING N N 7 2MM CG HGA SING N N 8 2MM CA CB SING N N 9 2MM CB HB SING N N 10 2MM CB HBA SING N N 11 2MM C CA SING N N 12 2MM N CA SING N N 13 2MM CA HA SING N N 14 2MM O C DOUB N N 15 2MM C OXT SING N N 16 2MM CN2 N SING N N 17 2MM CN1 N SING N N 18 2MM CN2 HN2 SING N N 19 2MM CN2 HN2A SING N N 20 2MM CN2 HN2B SING N N 21 2MM CN1 HN1 SING N N 22 2MM CN1 HN1A SING N N 23 2MM CN1 HN1B SING N N 24 2MM OXT HOXT SING N N 25 # 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 2MM SMILES ACDLabs 10.04 "O=C(O)C(N(C)C)CCSC" 2MM SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N(C)C)C(O)=O" 2MM SMILES CACTVS 3.341 "CSCC[CH](N(C)C)C(O)=O" 2MM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)[C@@H](CCSC)C(=O)O" 2MM SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C(CCSC)C(=O)O" 2MM InChI InChI 1.03 "InChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1" 2MM InChIKey InChI 1.03 FLEXUHXAXRFRAU-LURJTMIESA-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 2MM "SYSTEMATIC NAME" ACDLabs 10.04 N,N-dimethyl-L-methionine 2MM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-dimethylamino-4-methylsulfanyl-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 2MM "Create component" 2008-03-14 RCSB 2MM "Modify descriptor" 2011-06-04 RCSB #