data_SMG # _chem_comp.id SMG _chem_comp.name "N-SUCCINYL METHIONINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-04 _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 249.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SMG _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 1SJC _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 SMG O61 O61 O 0 1 N N N 26.754 46.992 53.903 1.027 0.492 -5.784 O61 SMG 1 SMG O62 O62 O 0 1 N N N 25.149 45.658 53.311 1.474 -1.211 -4.450 O62 SMG 2 SMG C6 C6 C 0 1 N N N 26.018 46.012 54.145 0.963 -0.126 -4.594 C6 SMG 3 SMG C5 C5 C 0 1 N N N 26.192 45.305 55.495 0.253 0.532 -3.440 C5 SMG 4 SMG C4 C4 C 0 1 N N N 25.548 46.157 56.595 0.326 -0.376 -2.211 C4 SMG 5 SMG O31 O31 O 0 1 N N N 26.176 45.390 58.696 -0.896 1.371 -1.202 O31 SMG 6 SMG C3 C3 C 0 1 N N N 25.302 45.419 57.826 -0.383 0.282 -1.056 C3 SMG 7 SMG N1 N1 N 0 1 N N N 24.123 44.845 58.041 -0.447 -0.338 0.137 N1 SMG 8 SMG O11 O11 O 0 1 N N N 22.832 46.343 59.687 -3.428 0.650 1.686 O11 SMG 9 SMG O12 O12 O 0 1 N N N 22.662 44.861 61.285 -2.949 -1.302 0.770 O12 SMG 10 SMG C2 C2 C 0 1 N N N 23.050 45.200 60.146 -2.589 -0.103 1.254 C2 SMG 11 SMG C1 C1 C 0 1 N N R 23.856 44.223 59.330 -1.137 0.301 1.260 C1 SMG 12 SMG CB CB C 0 1 N N N 23.031 42.965 59.171 -0.490 -0.138 2.574 CB SMG 13 SMG CG CG C 0 1 N N N 22.995 42.599 57.697 0.983 0.273 2.580 CG SMG 14 SMG SD SD S 0 1 N N N 23.419 40.882 57.363 1.751 -0.248 4.138 SD SMG 15 SMG CE CE C 0 1 N N N 24.771 40.233 58.359 3.442 0.352 3.873 CE SMG 16 SMG H61 H61 H 0 1 N N N 27.411 47.259 54.534 1.482 0.070 -6.525 H61 SMG 17 SMG H51 1H5 H 0 1 N N N 25.797 44.262 55.481 -0.790 0.703 -3.704 H51 SMG 18 SMG H52 2H5 H 0 1 N N N 27.258 45.066 55.713 0.732 1.486 -3.215 H52 SMG 19 SMG H41 1H4 H 0 1 N N N 26.155 47.070 56.795 1.369 -0.546 -1.946 H41 SMG 20 SMG H42 2H4 H 0 1 N N N 24.611 46.636 56.226 -0.152 -1.329 -2.435 H42 SMG 21 SMG HN1 HN1 H 0 1 N N N 23.463 44.879 57.264 -0.037 -1.209 0.253 HN1 SMG 22 SMG H12 H12 H 0 1 N N N 22.827 43.992 61.633 -3.880 -1.562 0.767 H12 SMG 23 SMG H1 H1 H 0 1 N N N 24.824 43.959 59.814 -1.062 1.384 1.162 H1 SMG 24 SMG HB1 1HB H 0 1 N N N 23.396 42.128 59.811 -0.565 -1.221 2.672 HB1 SMG 25 SMG HB2 2HB H 0 1 N N N 22.012 43.061 59.613 -1.003 0.338 3.409 HB2 SMG 26 SMG HG1 1HG H 0 1 N N N 22.003 42.851 57.254 1.058 1.356 2.482 HG1 SMG 27 SMG HG2 2HG H 0 1 N N N 23.644 43.285 57.106 1.496 -0.203 1.745 HG2 SMG 28 SMG HE1 1HE H 0 1 N N N 25.033 39.169 58.152 4.053 0.112 4.743 HE1 SMG 29 SMG HE2 2HE H 0 1 N N N 25.672 40.881 58.256 3.863 -0.127 2.990 HE2 SMG 30 SMG HE3 3HE H 0 1 N N N 24.554 40.374 59.443 3.425 1.432 3.727 HE3 SMG 31 # 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 SMG O61 C6 SING N N 1 SMG O61 H61 SING N N 2 SMG O62 C6 DOUB N N 3 SMG C6 C5 SING N N 4 SMG C5 C4 SING N N 5 SMG C5 H51 SING N N 6 SMG C5 H52 SING N N 7 SMG C4 C3 SING N N 8 SMG C4 H41 SING N N 9 SMG C4 H42 SING N N 10 SMG O31 C3 DOUB N N 11 SMG C3 N1 SING N N 12 SMG N1 C1 SING N N 13 SMG N1 HN1 SING N N 14 SMG O11 C2 DOUB N N 15 SMG O12 C2 SING N N 16 SMG O12 H12 SING N N 17 SMG C2 C1 SING N N 18 SMG C1 CB SING N N 19 SMG C1 H1 SING N N 20 SMG CB CG SING N N 21 SMG CB HB1 SING N N 22 SMG CB HB2 SING N N 23 SMG CG SD SING N N 24 SMG CG HG1 SING N N 25 SMG CG HG2 SING N N 26 SMG SD CE SING N N 27 SMG CE HE1 SING N N 28 SMG CE HE2 SING N N 29 SMG CE HE3 SING N N 30 # 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 SMG SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCSC)CCC(=O)O" SMG SMILES_CANONICAL CACTVS 3.341 "CSCC[C@@H](NC(=O)CCC(O)=O)C(O)=O" SMG SMILES CACTVS 3.341 "CSCC[CH](NC(=O)CCC(O)=O)C(O)=O" SMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O" SMG SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)O)NC(=O)CCC(=O)O" SMG InChI InChI 1.03 "InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1" SMG InChIKey InChI 1.03 CZFFMUMOBDIXJU-ZCFIWIBFSA-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 SMG "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-carboxypropanoyl)-D-methionine" SMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(2R)-1-hydroxy-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-4-oxo-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 SMG "Create component" 2004-03-04 RCSB SMG "Modify descriptor" 2011-06-04 RCSB #