data_SKJ # _chem_comp.id SKJ _chem_comp.name beta-methylnorleucine _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~{R})-2-azanyl-3-methyl-hexanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 SKJ _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 6W3P _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 SKJ N N1 N 0 1 N N N 4.172 -29.448 8.242 0.723 1.784 0.367 N SKJ 1 SKJ CA C1 C 0 1 N N S 4.374 -30.893 8.346 0.784 0.344 0.654 CA SKJ 2 SKJ C C2 C 0 1 N N N 4.920 -31.333 6.995 2.099 -0.210 0.170 C SKJ 3 SKJ O O1 O 0 1 N N N 4.753 -30.631 5.973 2.740 0.392 -0.659 O SKJ 4 SKJ CB C3 C 0 1 N N R 3.104 -31.648 8.789 -0.365 -0.368 -0.064 CB SKJ 5 SKJ CG1 C4 C 0 1 N N N 3.337 -33.103 9.254 -0.241 -0.143 -1.573 CG1 SKJ 6 SKJ CG2 C5 C 0 1 N N N 2.024 -31.564 7.730 -1.700 0.195 0.427 CG2 SKJ 7 SKJ OXT O2 O 0 1 N Y N 5.496 -32.446 6.927 2.558 -1.373 0.659 OXT SKJ 8 SKJ CAA C6 C 0 1 N N N -0.428 -31.733 7.201 -4.184 -0.037 0.294 CAA SKJ 9 SKJ CAB C7 C 0 1 N N N 0.634 -31.871 8.305 -2.849 -0.600 -0.197 CAB SKJ 10 SKJ H1 H1 H 0 1 N N N 3.811 -29.098 9.107 1.432 2.285 0.881 H1 SKJ 11 SKJ H2 H2 H 0 1 N Y N 5.045 -29.003 8.041 0.803 1.958 -0.624 H2 SKJ 12 SKJ H4 H4 H 0 1 N N N 5.152 -31.083 9.100 0.695 0.184 1.728 H4 SKJ 13 SKJ H5 H5 H 0 1 N N N 2.720 -31.107 9.666 -0.320 -1.436 0.148 H5 SKJ 14 SKJ H6 H6 H 0 1 N N N 4.126 -33.122 10.020 -0.285 0.925 -1.786 H6 SKJ 15 SKJ H7 H7 H 0 1 N N N 2.405 -33.506 9.677 0.711 -0.543 -1.923 H7 SKJ 16 SKJ H8 H8 H 0 1 N N N 3.646 -33.717 8.395 -1.059 -0.650 -2.084 H8 SKJ 17 SKJ H9 H9 H 0 1 N N N 2.248 -32.290 6.935 -1.751 0.115 1.513 H9 SKJ 18 SKJ H10 H10 H 0 1 N N N 2.018 -30.548 7.308 -1.783 1.242 0.135 H10 SKJ 19 SKJ HXT H11 H 0 1 N Y N 5.749 -32.618 6.028 3.406 -1.688 0.318 H11 SKJ 20 SKJ H12 H12 H 0 1 N N N -1.422 -31.954 7.618 -4.235 -0.117 1.380 H12 SKJ 21 SKJ H13 H13 H 0 1 N N N -0.416 -30.706 6.807 -4.267 1.010 0.003 H13 SKJ 22 SKJ H14 H14 H 0 1 N N N -0.206 -32.440 6.388 -5.003 -0.603 -0.150 H14 SKJ 23 SKJ H15 H15 H 0 1 N N N 0.410 -31.164 9.117 -2.799 -0.520 -1.283 H15 SKJ 24 SKJ H16 H16 H 0 1 N N N 0.620 -32.898 8.699 -2.767 -1.647 0.094 H16 SKJ 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 SKJ O C DOUB N N 1 SKJ OXT C SING N N 2 SKJ C CA SING N N 3 SKJ CAA CAB SING N N 4 SKJ CG2 CAB SING N N 5 SKJ CG2 CB SING N N 6 SKJ N CA SING N N 7 SKJ CA CB SING N N 8 SKJ CB CG1 SING N N 9 SKJ N H1 SING N N 10 SKJ N H2 SING N N 11 SKJ CA H4 SING N N 12 SKJ CB H5 SING N N 13 SKJ CG1 H6 SING N N 14 SKJ CG1 H7 SING N N 15 SKJ CG1 H8 SING N N 16 SKJ CG2 H9 SING N N 17 SKJ CG2 H10 SING N N 18 SKJ OXT HXT SING N N 19 SKJ CAA H12 SING N N 20 SKJ CAA H13 SING N N 21 SKJ CAA H14 SING N N 22 SKJ CAB H15 SING N N 23 SKJ CAB 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 SKJ InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m1/s1" SKJ InChIKey InChI 1.03 KWSUGULOZFMUDH-RITPCOANSA-N SKJ SMILES_CANONICAL CACTVS 3.385 "CCC[C@@H](C)[C@H](N)C(O)=O" SKJ SMILES CACTVS 3.385 "CCC[CH](C)[CH](N)C(O)=O" SKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H](C)[C@@H](C(=O)O)N" SKJ SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(C)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id SKJ _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~{R})-2-azanyl-3-methyl-hexanoic 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 SKJ "Create component" 2020-03-10 RCSB SKJ "Initial release" 2020-05-20 RCSB SKJ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SKJ _pdbx_chem_comp_synonyms.name "(2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##