data_SSM # _chem_comp.id SSM _chem_comp.name "(2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-26 _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 220.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SSM _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 3BQF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SSM C2 C2 C 0 1 N N N -30.984 18.755 -0.858 1.468 3.510 -0.032 C2 SSM 1 SSM C C C 0 1 N N N -29.711 18.504 -0.082 1.273 2.021 -0.148 C SSM 2 SSM O O O 0 1 N N N -29.722 17.753 0.913 1.316 1.486 -1.235 O SSM 3 SSM N N N 0 1 N N N -28.580 19.136 -0.474 1.051 1.282 0.958 N SSM 4 SSM CA CA C 0 1 N N S -27.286 18.955 0.220 0.862 -0.166 0.846 CA SSM 5 SSM CB CB C 0 1 N N N -26.576 20.328 0.314 -0.351 -0.455 -0.041 CB SSM 6 SSM CG CG C 0 1 N N N -25.123 20.258 0.199 -1.617 0.068 0.641 CG SSM 7 SSM SD SD S 0 1 N N S -24.645 21.714 -0.806 -3.055 -0.275 -0.411 SD SSM 8 SSM OD1 OD1 O 0 1 N N N -25.277 22.892 -0.282 -3.220 -1.680 -0.546 OD1 SSM 9 SSM CE CE C 0 1 N N N -22.869 21.758 -0.710 -4.435 0.406 0.550 CE SSM 10 SSM C3 C3 C 0 1 N N N -27.519 18.412 1.560 2.091 -0.787 0.234 C3 SSM 11 SSM O3 O3 O 0 1 N N N -27.527 19.151 2.518 2.864 -0.103 -0.401 O3 SSM 12 SSM N2 N2 N 0 1 N N N -27.754 17.136 1.687 2.330 -2.104 0.393 N2 SSM 13 SSM C1 C1 C 0 1 N N N -28.027 16.578 3.011 3.525 -2.708 -0.202 C1 SSM 14 SSM H2 H2 H 0 1 N N N -31.833 18.816 -0.161 1.634 3.933 -1.023 H2 SSM 15 SSM H2A H2A H 0 1 N N N -30.895 19.702 -1.411 0.579 3.960 0.410 H2A SSM 16 SSM H2B H2B H 0 1 N N N -31.150 17.930 -1.566 2.332 3.716 0.600 H2B SSM 17 SSM HN HN H 0 1 N N N -28.621 19.749 -1.263 1.017 1.710 1.828 HN SSM 18 SSM HA HA H 0 1 N N N -26.652 18.251 -0.339 0.696 -0.589 1.837 HA SSM 19 SSM HB HB H 0 1 N N N -26.951 20.960 -0.505 -0.225 0.043 -1.003 HB SSM 20 SSM HBA HBA H 0 1 N N N -26.798 20.735 1.312 -0.439 -1.530 -0.197 HBA SSM 21 SSM HG HG H 0 1 N N N -24.649 20.294 1.191 -1.744 -0.430 1.602 HG SSM 22 SSM HGA HGA H 0 1 N N N -24.796 19.316 -0.266 -1.529 1.143 0.797 HGA SSM 23 SSM HE HE H 0 1 N N N -22.446 21.767 -1.726 -4.276 1.473 0.709 HE SSM 24 SSM HEA HEA H 0 1 N N N -22.553 22.665 -0.174 -5.367 0.255 0.006 HEA SSM 25 SSM HEB HEB H 0 1 N N N -22.509 20.869 -0.171 -4.491 -0.100 1.514 HEB SSM 26 SSM HN2 HN2 H 0 1 N N N -27.748 16.542 0.883 1.712 -2.652 0.901 HN2 SSM 27 SSM H1 H1 H 0 1 N N N -28.096 15.482 2.941 4.416 -2.228 0.203 H1 SSM 28 SSM H1A H1A H 0 1 N N N -27.213 16.851 3.699 3.549 -3.773 0.031 H1A SSM 29 SSM H1B H1B H 0 1 N N N -28.978 16.981 3.389 3.500 -2.574 -1.284 H1B SSM 30 # 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 SSM C2 C SING N N 1 SSM C O DOUB N N 2 SSM C N SING N N 3 SSM N CA SING N N 4 SSM CA CB SING N N 5 SSM CA C3 SING N N 6 SSM CB CG SING N N 7 SSM CG SD SING N N 8 SSM SD OD1 DOUB N N 9 SSM SD CE SING N N 10 SSM C3 O3 DOUB N N 11 SSM C3 N2 SING N N 12 SSM N2 C1 SING N N 13 SSM C2 H2 SING N N 14 SSM C2 H2A SING N N 15 SSM C2 H2B SING N N 16 SSM N HN SING N N 17 SSM CA HA SING N N 18 SSM CB HB SING N N 19 SSM CB HBA SING N N 20 SSM CG HG SING N N 21 SSM CG HGA SING N N 22 SSM CE HE SING N N 23 SSM CE HEA SING N N 24 SSM CE HEB SING N N 25 SSM N2 HN2 SING N N 26 SSM C1 H1 SING N N 27 SSM C1 H1A SING N N 28 SSM C1 H1B SING N N 29 # 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 SSM SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC)CCS(=O)C)C" SSM SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@H](CC[S@](C)=O)NC(C)=O" SSM SMILES CACTVS 3.341 "CNC(=O)[CH](CC[S](C)=O)NC(C)=O" SSM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CC[S@@](=O)C)C(=O)NC" SSM SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCS(=O)C)C(=O)NC" SSM InChI InChI 1.03 "InChI=1S/C8H16N2O3S/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H,9,12)(H,10,11)/t7-,14-/m0/s1" SSM InChIKey InChI 1.03 HOKSMYPIXLKSMM-WJWGPLDTSA-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 SSM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide" SSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-N-methyl-4-[(S)-methylsulfinyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SSM "Create component" 2007-12-26 PDBJ SSM "Modify descriptor" 2011-06-04 RCSB #