data_MLL # _chem_comp.id MLL _chem_comp.name "METHYL L-LEUCINATE" _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 LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-02 _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 L _chem_comp.three_letter_code MLL _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MLL N N N 0 1 N N N Y Y N 143.972 237.596 103.188 2.710 -5.210 -0.837 N MLL 1 MLL CA CA C 0 1 N N S Y N N 144.601 236.522 103.940 1.516 -4.465 -0.530 CA MLL 2 MLL CB CB C 0 1 N N N N N N 143.786 236.279 105.206 1.729 -2.951 -0.619 CB MLL 3 MLL CG CG C 0 1 N N N N N N 144.262 237.176 106.339 0.490 -2.104 -0.267 CG MLL 4 MLL CD2 CD2 C 0 1 N N N N N N 144.215 236.460 107.677 0.009 -2.452 1.144 CD2 MLL 5 MLL CD1 CD1 C 0 1 N N N N N N 143.444 238.450 106.445 0.765 -0.602 -0.362 CD1 MLL 6 MLL C C C 0 1 N N N Y N Y 144.717 235.270 103.070 0.468 -4.902 -1.535 C MLL 7 MLL O O O 0 1 N N N Y N Y 144.077 234.149 103.697 -0.559 -5.508 -1.259 O MLL 8 MLL OXT O9 O 0 1 N N N Y N Y 146.102 235.005 102.835 0.878 -4.557 -2.792 O9 MLL 9 MLL C10 C10 C 0 1 N N N N N N 146.467 233.628 102.947 0.007 -4.954 -3.856 C10 MLL 10 MLL H H H 0 1 N N N Y Y N 143.828 238.383 103.788 3.571 -4.965 -0.378 H MLL 11 MLL H2 H2 H 0 1 N Y N Y Y N 144.564 237.861 102.427 2.714 -5.818 -1.639 H2 MLL 12 MLL HA HA H 0 1 N N N Y N N 145.625 236.797 104.234 1.200 -4.780 0.469 HA MLL 13 MLL HB2 HB2 H 0 1 N N N N N N 142.728 236.496 104.998 2.066 -2.695 -1.633 HB2 MLL 14 MLL HB3 HB3 H 0 1 N N N N N N 143.913 235.230 105.511 2.552 -2.667 0.052 HB3 MLL 15 MLL HG HG H 0 1 N N N N N N 145.302 237.437 106.096 -0.323 -2.349 -0.963 HG MLL 16 MLL HD21 HD21 H 0 0 N N N N N N 144.204 235.373 107.511 -0.232 -3.517 1.222 HD21 MLL 17 MLL HD22 HD22 H 0 0 N N N N N N 145.101 236.731 108.269 -0.894 -1.887 1.399 HD22 MLL 18 MLL HD23 HD23 H 0 0 N N N N N N 143.306 236.757 108.220 0.775 -2.222 1.893 HD23 MLL 19 MLL HD11 HD11 H 0 0 N N N N N N 143.246 238.672 107.504 0.982 -0.300 -1.391 HD11 MLL 20 MLL HD12 HD12 H 0 0 N N N N N N 144.003 239.283 105.994 1.615 -0.314 0.266 HD12 MLL 21 MLL HD13 HD13 H 0 0 N N N N N N 142.490 238.318 105.914 -0.107 -0.026 -0.034 HD13 MLL 22 MLL H101 H101 H 0 0 N N N N N N 146.561 233.190 101.942 0.220 -5.989 -4.135 H101 MLL 23 MLL H102 H102 H 0 0 N N N N N N 147.429 233.546 103.474 0.155 -4.295 -4.715 H102 MLL 24 MLL H103 H103 H 0 0 N N N N N N 145.692 233.088 103.511 -1.028 -4.878 -3.514 H103 MLL 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 MLL N CA SING N N 1 MLL N H SING N N 2 MLL N H2 SING N N 3 MLL CA CB SING N N 4 MLL CA C SING N N 5 MLL CA HA SING N N 6 MLL CB CG SING N N 7 MLL CB HB2 SING N N 8 MLL CB HB3 SING N N 9 MLL CG CD2 SING N N 10 MLL CG CD1 SING N N 11 MLL CG HG SING N N 12 MLL CD2 HD21 SING N N 13 MLL CD2 HD22 SING N N 14 MLL CD2 HD23 SING N N 15 MLL CD1 HD11 SING N N 16 MLL CD1 HD12 SING N N 17 MLL CD1 HD13 SING N N 18 MLL C O DOUB N N 19 MLL C OXT SING N N 20 MLL OXT C10 SING N N 21 MLL C10 H101 SING N N 22 MLL C10 H102 SING N N 23 MLL C10 H103 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 MLL SMILES ACDLabs 10.04 "O=C(OC)C(N)CC(C)C" MLL SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@@H](N)CC(C)C" MLL SMILES CACTVS 3.341 "COC(=O)[CH](N)CC(C)C" MLL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)OC)N" MLL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)OC)N" MLL InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1" MLL InChIKey InChI 1.03 QVDXUKJJGUSGLS-LURJTMIESA-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 MLL "SYSTEMATIC NAME" ACDLabs 10.04 "methyl L-leucinate" MLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-amino-4-methyl-pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MLL "Create component" 2006-10-02 EBI MLL "Modify descriptor" 2011-06-04 RCSB MLL "Modify backbone" 2023-11-03 PDBE #