data_M2L # _chem_comp.id M2L _chem_comp.name "(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-09 _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 192.279 _chem_comp.one_letter_code K _chem_comp.three_letter_code M2L _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 3C1C _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 M2L N N N 0 1 N N N Y Y N 18.472 -0.954 50.530 2.585 1.738 0.007 N M2L 1 M2L CA CA C 0 1 N N R Y N N 17.838 -1.557 51.702 2.483 0.334 0.427 CA M2L 2 M2L CB CB C 0 1 N N N N N N 17.776 -0.645 52.919 1.195 -0.273 -0.133 CB M2L 3 M2L SG SG S 0 1 N N N N N N 18.970 -1.187 54.146 -0.233 0.652 0.496 SG M2L 4 M2L CD CD C 0 1 N N N N N N 18.030 -2.555 54.882 -1.640 -0.202 -0.265 CD M2L 5 M2L CE CE C 0 1 N N N N N N 18.628 -2.838 56.322 -2.943 0.469 0.174 CE M2L 6 M2L NZ NZ N 0 1 N N N N N N 20.091 -3.243 56.154 -4.083 -0.223 -0.442 NZ M2L 7 M2L CM1 CM1 C 0 1 N N N N N N 20.990 -3.407 54.906 -4.206 -1.594 0.070 CM1 M2L 8 M2L CM2 CM2 C 0 1 N N N N N N 20.951 -3.631 57.420 -5.328 0.529 -0.239 CM2 M2L 9 M2L C C C 0 1 N N N Y N Y 16.427 -1.806 51.248 3.669 -0.434 -0.096 C M2L 10 M2L O O O 0 1 N N N Y N Y 16.010 -1.389 50.153 4.310 0.002 -1.023 O M2L 11 M2L OXT OXT O 0 1 N Y N Y N Y 15.681 -2.507 52.080 4.014 -1.602 0.468 OXT M2L 12 M2L H HN H 0 1 N N N Y Y N 17.788 -0.816 49.814 3.394 2.180 0.418 HN M2L 13 M2L H2 HNA H 0 1 N Y N Y Y N 18.871 -0.073 50.783 2.602 1.815 -0.998 HNA M2L 14 M2L HA HA H 0 1 N N N Y N N 18.409 -2.442 52.020 2.466 0.280 1.515 HA M2L 15 M2L HB HB H 0 1 N N N N N N 18.008 0.386 52.614 1.211 -0.219 -1.222 HB M2L 16 M2L HBA HBA H 0 1 N N N N N N 16.766 -0.685 53.352 1.119 -1.315 0.178 HBA M2L 17 M2L HD HD H 0 1 N N N N N N 16.968 -2.281 54.963 -1.553 -0.150 -1.350 HD M2L 18 M2L HDA HDA H 0 1 N N N N N N 18.107 -3.454 54.253 -1.645 -1.246 0.049 HDA M2L 19 M2L HE HE H 0 1 N N N N N N 18.558 -1.932 56.943 -3.031 0.417 1.260 HE M2L 20 M2L HEA HEA H 0 1 N N N N N N 18.064 -3.642 56.818 -2.938 1.513 -0.140 HEA M2L 21 M2L HM1 HM1 H 0 1 N N N N N N 20.362 -3.446 54.004 -4.356 -1.567 1.149 HM1 M2L 22 M2L HM1A HM1A H 0 0 N N N N N N 21.679 -2.553 54.836 -5.058 -2.084 -0.403 HM1A M2L 23 M2L HM1B HM1B H 0 0 N N N N N N 21.568 -4.339 54.991 -3.296 -2.150 -0.156 HM1B M2L 24 M2L HM2 HM2 H 0 1 N N N N N N 22.009 -3.721 57.132 -5.234 1.517 -0.689 HM2 M2L 25 M2L HM2A HM2A H 0 0 N N N N N N 20.846 -2.850 58.188 -6.156 -0.005 -0.705 HM2A M2L 26 M2L HM2B HM2B H 0 0 N N N N N N 20.598 -4.592 57.822 -5.519 0.633 0.829 HM2B M2L 27 M2L HXT HOXT H 0 0 N Y N Y N Y 14.816 -2.626 51.707 4.782 -2.058 0.098 HOXT M2L 28 # 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 M2L N CA SING N N 1 M2L N H SING N N 2 M2L N H2 SING N N 3 M2L C CA SING N N 4 M2L CA CB SING N N 5 M2L CA HA SING N N 6 M2L CB SG SING N N 7 M2L CB HB SING N N 8 M2L CB HBA SING N N 9 M2L SG CD SING N N 10 M2L CD CE SING N N 11 M2L CD HD SING N N 12 M2L CD HDA SING N N 13 M2L NZ CE SING N N 14 M2L CE HE SING N N 15 M2L CE HEA SING N N 16 M2L CM1 NZ SING N N 17 M2L NZ CM2 SING N N 18 M2L CM1 HM1 SING N N 19 M2L CM1 HM1A SING N N 20 M2L CM1 HM1B SING N N 21 M2L CM2 HM2 SING N N 22 M2L CM2 HM2A SING N N 23 M2L CM2 HM2B SING N N 24 M2L O C DOUB N N 25 M2L C OXT SING N N 26 M2L OXT HXT SING N N 27 # 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 M2L SMILES ACDLabs 10.04 "O=C(O)C(N)CSCCN(C)C" M2L SMILES_CANONICAL CACTVS 3.341 "CN(C)CCSC[C@H](N)C(O)=O" M2L SMILES CACTVS 3.341 "CN(C)CCSC[CH](N)C(O)=O" M2L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCSC[C@@H](C(=O)O)N" M2L SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCSCC(C(=O)O)N" M2L InChI InChI 1.03 "InChI=1S/C7H16N2O2S/c1-9(2)3-4-12-5-6(8)7(10)11/h6H,3-5,8H2,1-2H3,(H,10,11)/t6-/m0/s1" M2L InChIKey InChI 1.03 XLXDHBGRMHYTIO-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 M2L "SYSTEMATIC NAME" ACDLabs 10.04 "S-[2-(dimethylamino)ethyl]-L-cysteine" M2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)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 M2L "Create component" 2008-04-09 RCSB M2L "Modify descriptor" 2011-06-04 RCSB M2L "Modify backbone" 2023-11-03 PDBE #