data_0JY # _chem_comp.id 0JY _chem_comp.name 4-methyl-L-leucine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _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 145.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4G4L _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 0JY O O O 0 1 N N N Y N Y -6.559 -0.949 10.477 -2.720 -0.648 -0.631 O 0JY 1 0JY C C C 0 1 N N N Y N Y -6.890 -0.480 11.578 -2.057 0.160 -0.025 C 0JY 2 0JY CA CA C 0 1 N N S Y N N -5.809 0.090 12.497 -0.653 -0.184 0.399 CA 0JY 3 0JY N N N 0 1 N N N Y Y N -6.276 1.258 13.245 -0.486 -1.643 0.403 N 0JY 4 0JY CB CB C 0 1 N N N N N N -5.188 -0.961 13.431 0.343 0.441 -0.581 CB 0JY 5 0JY CAI CAI C 0 1 N N N N N N -3.687 -0.735 13.747 1.769 0.194 -0.086 CAI 0JY 6 0JY CAB CAB C 0 1 N N N N N N -3.394 0.737 14.080 2.079 -1.303 -0.149 CAB 0JY 7 0JY CAC CAC C 0 1 N N N N N N -2.804 -1.110 12.540 2.756 0.957 -0.972 CAC 0JY 8 0JY CAA CAA C 0 1 N N N N N N -3.301 -1.636 14.926 1.899 0.681 1.359 CAA 0JY 9 0JY HA H2 H 0 1 N N N Y N N -4.996 0.433 11.840 -0.469 0.206 1.400 H2 0JY 10 0JY H2 H3 H 0 1 N Y N Y Y N -5.539 1.596 13.830 -0.173 -1.974 -0.498 H3 0JY 11 0JY H H4 H 0 1 N N N Y Y N -6.549 1.976 12.605 0.146 -1.933 1.134 H4 0JY 12 0JY H6 H6 H 0 1 N N N N N N -5.744 -0.949 14.380 0.216 -0.011 -1.565 H6 0JY 13 0JY H7 H7 H 0 1 N N N N N N -5.294 -1.948 12.956 0.162 1.513 -0.649 H7 0JY 14 0JY H8 H8 H 0 1 N N N N N N -4.006 1.048 14.940 1.670 -1.720 -1.070 H8 0JY 15 0JY H9 H9 H 0 1 N N N N N N -2.328 0.852 14.328 3.159 -1.452 -0.131 H9 0JY 16 0JY H10 H10 H 0 1 N N N N N N -3.638 1.365 13.210 1.629 -1.804 0.708 H10 0JY 17 0JY H11 H11 H 0 1 N N N N N N -1.747 -0.940 12.792 2.535 2.023 -0.927 H11 0JY 18 0JY H12 H12 H 0 1 N N N N N N -2.956 -2.171 12.290 3.772 0.781 -0.619 H12 0JY 19 0JY H13 H13 H 0 1 N N N N N N -3.080 -0.487 11.676 2.663 0.610 -2.001 H13 0JY 20 0JY H14 H14 H 0 1 N N N N N N -3.921 -1.384 15.799 1.196 0.137 1.990 H14 0JY 21 0JY H15 H15 H 0 1 N N N N N N -3.465 -2.689 14.652 2.915 0.505 1.711 H15 0JY 22 0JY H16 H16 H 0 1 N N N N N N -2.240 -1.482 15.173 1.678 1.747 1.404 H16 0JY 23 0JY OXT O1 O 0 1 N Y N Y N Y ? ? ? -2.570 1.366 0.267 O1 0JY 24 0JY HXT H1 H 0 1 N Y N Y N Y ? ? ? -3.474 1.542 -0.029 H1 0JY 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 0JY O C DOUB N N 1 0JY C CA SING N N 2 0JY CA N SING N N 3 0JY CA CB SING N N 4 0JY CAC CAI SING N N 5 0JY CB CAI SING N N 6 0JY CAI CAB SING N N 7 0JY CAI CAA SING N N 8 0JY CA HA SING N N 9 0JY N H2 SING N N 10 0JY N H SING N N 11 0JY CB H6 SING N N 12 0JY CB H7 SING N N 13 0JY CAB H8 SING N N 14 0JY CAB H9 SING N N 15 0JY CAB H10 SING N N 16 0JY CAC H11 SING N N 17 0JY CAC H12 SING N N 18 0JY CAC H13 SING N N 19 0JY CAA H14 SING N N 20 0JY CAA H15 SING N N 21 0JY CAA H16 SING N N 22 0JY C OXT SING N N 23 0JY OXT HXT 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 0JY SMILES ACDLabs 12.01 "O=C(O)C(N)CC(C)(C)C" 0JY InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1" 0JY InChIKey InChI 1.03 LPBSHGLDBQBSPI-YFKPBYRVSA-N 0JY SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C[C@H](N)C(O)=O" 0JY SMILES CACTVS 3.370 "CC(C)(C)C[CH](N)C(O)=O" 0JY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C[C@@H](C(=O)O)N" 0JY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CC(C(=O)O)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 0JY "SYSTEMATIC NAME" ACDLabs 12.01 4-methyl-L-leucine 0JY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-4,4-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 0JY "Create component" 2012-08-16 RCSB 0JY "Initial release" 2012-10-26 RCSB 0JY "Modify backbone" 2023-11-03 PDBE #