data_SKG # _chem_comp.id SKG _chem_comp.name " 4-methylisoleucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-10 _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 145.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SKG _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 6W3O _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 SKG N N N 0 1 N N N Y Y N 7.767 -29.707 -40.276 -0.505 1.914 -0.193 N SKG 1 SKG CA CA C 0 1 N N S Y N N 7.995 -31.161 -40.351 -0.543 0.461 -0.409 CA SKG 2 SKG C C C 0 1 N N N Y N Y 8.580 -31.408 -41.743 -1.892 -0.072 -0.003 C SKG 3 SKG O O O 0 1 N N N Y N Y 8.184 -30.734 -42.726 -2.597 0.569 0.739 O SKG 4 SKG CB CB C 0 1 N N S N N N 6.674 -31.897 -40.041 0.545 -0.208 0.434 CB SKG 5 SKG CG CG C 0 1 N N N N N N 6.936 -33.414 -39.958 1.900 0.426 0.114 CG SKG 6 SKG CD1 CD1 C 0 1 N N N N N N 5.879 -34.014 -39.029 2.967 -0.157 1.043 CD1 SKG 7 SKG CD2 CD2 C 0 1 N N N N N N 6.891 -34.064 -41.378 2.272 0.129 -1.340 CD2 SKG 8 SKG OXT OXT O 0 1 N Y N Y N Y 9.462 -32.291 -41.902 -2.312 -1.260 -0.467 OXT SKG 9 SKG CAE CAE C 0 1 N N N N N N 5.505 -31.510 -40.941 0.592 -1.703 0.111 CAE SKG 10 SKG H H1 H 0 1 N N N Y Y N 7.382 -29.475 -39.383 -1.171 2.385 -0.787 H1 SKG 11 SKG H2 H2 H 0 1 N Y N Y Y N 8.635 -29.227 -40.399 -0.663 2.139 0.778 H2 SKG 12 SKG HA H4 H 0 1 N N N Y N N 8.742 -31.453 -39.598 -0.369 0.246 -1.463 H4 SKG 13 SKG H5 H5 H 0 1 N N N N N N 6.390 -31.586 -39.025 0.320 -0.072 1.492 H5 SKG 14 SKG H6 H6 H 0 1 N N N N N N 7.933 -33.581 -39.525 1.840 1.504 0.261 H6 SKG 15 SKG H7 H7 H 0 1 N N N N N N 5.942 -33.532 -38.042 3.102 -1.216 0.822 H7 SKG 16 SKG H8 H8 H 0 1 N N N N N N 4.879 -33.847 -39.455 3.909 0.369 0.889 H8 SKG 17 SKG H9 H9 H 0 1 N N N N N N 6.056 -35.094 -38.922 2.651 -0.040 2.079 H9 SKG 18 SKG H10 H10 H 0 1 N N N N N N 7.080 -35.144 -41.293 2.332 -0.949 -1.487 H10 SKG 19 SKG H11 H11 H 0 1 N N N N N N 5.900 -33.900 -41.825 1.512 0.544 -2.001 H11 SKG 20 SKG H12 H12 H 0 1 N N N N N N 7.661 -33.606 -42.016 3.238 0.581 -1.567 H12 SKG 21 SKG HXT HXT H 0 1 N Y N Y N Y 9.720 -32.321 -42.816 -3.184 -1.561 -0.178 H13 SKG 22 SKG H14 H14 H 0 1 N N N N N N 4.612 -32.081 -40.648 1.367 -2.180 0.711 H14 SKG 23 SKG H15 H15 H 0 1 N N N N N N 5.303 -30.434 -40.837 -0.373 -2.155 0.338 H15 SKG 24 SKG H16 H16 H 0 1 N N N N N N 5.758 -31.736 -41.988 0.817 -1.839 -0.947 H16 SKG 25 # 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 SKG O C DOUB N N 1 SKG OXT C SING N N 2 SKG C CA SING N N 3 SKG CD2 CG SING N N 4 SKG CAE CB SING N N 5 SKG CA N SING N N 6 SKG CA CB SING N N 7 SKG CB CG SING N N 8 SKG CG CD1 SING N N 9 SKG N H SING N N 10 SKG N H2 SING N N 11 SKG CA HA SING N N 12 SKG CB H5 SING N N 13 SKG CG H6 SING N N 14 SKG CD1 H7 SING N N 15 SKG CD1 H8 SING N N 16 SKG CD1 H9 SING N N 17 SKG CD2 H10 SING N N 18 SKG CD2 H11 SING N N 19 SKG CD2 H12 SING N N 20 SKG OXT HXT SING N N 21 SKG CAE H14 SING N N 22 SKG CAE H15 SING N N 23 SKG CAE H16 SING N N 24 # 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 SKG InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m0/s1" SKG InChIKey InChI 1.03 VFEDCKXLINRKLV-WDSKDSINSA-N SKG SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](C)[C@H](N)C(O)=O" SKG SMILES CACTVS 3.385 "CC(C)[CH](C)[CH](N)C(O)=O" SKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)O)N)C(C)C" SKG SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id SKG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic 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 SKG "Create component" 2020-03-10 RCSB SKG "Initial release" 2020-05-20 RCSB SKG "Modify synonyms" 2021-03-13 RCSB SKG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SKG _pdbx_chem_comp_synonyms.name "2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #