data_MSL # _chem_comp.id MSL _chem_comp.name "(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms "METHIONINE SULFOXIMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 180.225 _chem_comp.one_letter_code M _chem_comp.three_letter_code MSL _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 2D3B _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 MSL OXT OXT O 0 1 N Y N 37.588 17.377 61.822 -3.279 1.476 0.535 OXT MSL 1 MSL C C C 0 1 N N N 36.387 17.791 61.875 -2.948 0.289 0.003 C MSL 2 MSL O O O 0 1 N N N 35.669 17.447 62.848 -3.601 -0.170 -0.904 O MSL 3 MSL CA CA C 0 1 N N S 35.800 18.677 60.754 -1.761 -0.472 0.537 CA MSL 4 MSL N N N 0 1 N N N 35.279 17.887 59.629 -1.877 -1.887 0.162 N MSL 5 MSL CB CB C 0 1 N N N 34.756 19.742 61.174 -0.475 0.109 -0.055 CB MSL 6 MSL CG CG C 0 1 N N N 33.995 20.269 59.929 0.735 -0.579 0.581 CG MSL 7 MSL SD SD S 0 1 N N N 32.615 21.171 60.276 2.259 0.110 -0.120 SD MSL 8 MSL OE OE O 0 1 N N N 33.022 22.203 61.220 2.317 0.137 -1.540 OE MSL 9 MSL NE NE N 0 1 N N N 31.566 20.213 60.807 2.334 1.533 0.327 NE MSL 10 MSL CE CE C 0 1 N N N 31.973 21.916 58.936 3.623 -0.766 0.694 CE MSL 11 MSL HXT HXT H 0 1 N Y N 37.770 16.833 62.580 -4.040 1.963 0.192 HXT MSL 12 MSL HA HA H 0 1 N N N 36.682 19.253 60.439 -1.733 -0.385 1.623 HA MSL 13 MSL H 1HN H 0 1 N N N 35.924 17.156 59.408 -2.782 -2.199 0.482 H MSL 14 MSL H2 2HN H 0 1 N Y N 35.161 18.479 58.832 -1.900 -1.919 -0.847 H2 MSL 15 MSL HB2 1HB H 0 1 N N N 35.275 20.582 61.659 -0.433 1.179 0.148 HB2 MSL 16 MSL HB3 2HB H 0 1 N N N 34.037 19.288 61.872 -0.463 -0.057 -1.132 HB3 MSL 17 MSL HG2 1HG H 0 1 N N N 33.658 19.384 59.370 0.692 -1.649 0.378 HG2 MSL 18 MSL HG3 2HG H 0 1 N N N 34.684 20.914 59.363 0.723 -0.412 1.658 HG3 MSL 19 MSL HE HNE H 0 1 N N N 31.714 19.276 60.490 2.311 1.746 1.273 HE MSL 20 MSL HE1 1HE H 0 1 N N N 31.003 21.459 58.692 3.573 -0.598 1.770 HE1 MSL 21 MSL HE2 2HE H 0 1 N N N 32.660 21.796 58.085 3.542 -1.834 0.490 HE2 MSL 22 MSL HE3 3HE H 0 1 N N N 31.831 22.987 59.144 4.574 -0.394 0.312 HE3 MSL 23 # # 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 MSL OXT C SING N N 1 MSL OXT HXT SING N N 2 MSL C O DOUB N N 3 MSL C CA SING N N 4 MSL CA N SING N N 5 MSL CA CB SING N N 6 MSL CA HA SING N N 7 MSL N H SING N N 8 MSL N H2 SING N N 9 MSL CB CG SING N N 10 MSL CB HB2 SING N N 11 MSL CB HB3 SING N N 12 MSL CG SD SING N N 13 MSL CG HG2 SING N N 14 MSL CG HG3 SING N N 15 MSL SD OE DOUB N N 16 MSL SD NE DOUB N N 17 MSL SD CE SING N N 18 MSL NE HE SING N N 19 MSL CE HE1 SING N N 20 MSL CE HE2 SING N N 21 MSL CE HE3 SING N N 22 # # 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 MSL SMILES ACDLabs 10.04 "O=S(=N)(C)CCC(C(=O)O)N" MSL SMILES_CANONICAL CACTVS 3.341 "C[S](=N)(=O)CC[C@H](N)C(O)=O" MSL SMILES CACTVS 3.341 "C[S](=N)(=O)CC[CH](N)C(O)=O" MSL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[S@](=N)(=O)CC[C@@H](C(=O)O)N" MSL SMILES "OpenEye OEToolkits" 1.5.0 "CS(=N)(=O)CCC(C(=O)O)N" MSL InChI InChI 1.03 "InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1" MSL InChIKey InChI 1.03 SXTAYKAGBXMACB-AUIPBDMJSA-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 MSL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" MSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(methylsulfonimidoyl)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 MSL "Create component" 2005-09-27 RCSB MSL "Modify descriptor" 2011-06-04 RCSB MSL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MSL _pdbx_chem_comp_synonyms.name "METHIONINE SULFOXIMINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##