data_2ML # _chem_comp.id 2ML _chem_comp.name 2-METHYLLEUCINE _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 2001-02-08 _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 2ML _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 1I1L _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 2ML N N N 0 1 N N N Y Y N 62.711 3.928 14.133 1.550 0.751 -0.490 N 2ML 1 2ML CA CA C 0 1 N N S Y N N 64.153 3.798 14.429 0.591 -0.351 -0.643 CA 2ML 2 2ML CB1 CB1 C 0 1 N N N N N N 64.820 4.719 13.395 0.247 -0.922 0.732 CB1 2ML 3 2ML CB2 CB2 C 0 1 N N N N N N 64.595 2.355 14.144 1.211 -1.448 -1.511 CB2 2ML 4 2ML CG CG C 0 1 N N N N N N 64.836 6.239 13.583 -0.282 0.196 1.631 CG 2ML 5 2ML CD1 CD1 C 0 1 N N N N N N 65.874 6.840 12.632 -1.145 -0.406 2.742 CD1 2ML 6 2ML CD2 CD2 C 0 1 N N N N N N 63.432 6.844 13.365 0.894 0.951 2.253 CD2 2ML 7 2ML C C C 0 1 N N N Y N Y 64.523 4.197 15.869 -0.662 0.161 -1.303 C 2ML 8 2ML O O O 0 1 N N N Y N Y 65.545 3.684 16.370 -1.727 -0.353 -1.057 O 2ML 9 2ML OXT OXT O 0 1 N Y N Y N Y 63.787 5.002 16.485 -0.596 1.190 -2.162 OXT 2ML 10 2ML H2 HN2 H 0 1 N Y N Y Y N 62.268 3.316 14.819 2.234 0.448 0.186 H2 2ML 11 2ML H H H 0 1 N N N Y Y N 62.459 3.727 13.165 1.045 1.517 -0.069 H 2ML 12 2ML HB11 1HB1 H 0 0 N N N N N N 65.872 4.377 13.255 1.141 -1.355 1.180 HB11 2ML 13 2ML HB12 2HB1 H 0 0 N N N N N N 64.373 4.498 12.397 -0.515 -1.694 0.625 HB12 2ML 14 2ML HB21 1HB2 H 0 0 N N N N N N 65.683 2.256 14.367 0.535 -2.302 -1.554 HB21 2ML 15 2ML HB22 2HB2 H 0 0 N N N N N N 63.979 1.606 14.695 1.378 -1.065 -2.517 HB22 2ML 16 2ML HB23 3HB2 H 0 0 N N N N N N 64.343 2.031 13.107 2.162 -1.759 -1.078 HB23 2ML 17 2ML HG HG H 0 1 N N N N N N 65.122 6.485 14.632 -0.883 0.885 1.038 HG 2ML 18 2ML HD11 1HD1 H 0 0 N N N N N N 65.885 7.946 12.768 -1.522 0.390 3.382 HD11 2ML 19 2ML HD12 2HD1 H 0 0 N N N N N N 66.883 6.383 12.758 -1.983 -0.944 2.299 HD12 2ML 20 2ML HD13 3HD1 H 0 0 N N N N N N 65.703 6.543 11.571 -0.543 -1.095 3.335 HD13 2ML 21 2ML HD21 1HD2 H 0 0 N N N N N N 63.443 7.950 13.501 1.436 0.288 2.927 HD21 2ML 22 2ML HD22 2HD2 H 0 0 N N N N N N 63.012 6.558 12.372 1.564 1.293 1.463 HD22 2ML 23 2ML HD23 3HD2 H 0 0 N N N N N N 62.670 6.358 14.018 0.521 1.810 2.810 HD23 2ML 24 2ML HXT HXT H 0 1 N Y N Y N Y 64.015 5.248 17.373 -1.401 1.519 -2.586 HXT 2ML 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 2ML N CA SING N N 1 2ML N H2 SING N N 2 2ML N H SING N N 3 2ML CA CB1 SING N N 4 2ML CA CB2 SING N N 5 2ML CA C SING N N 6 2ML CB1 CG SING N N 7 2ML CB1 HB11 SING N N 8 2ML CB1 HB12 SING N N 9 2ML CB2 HB21 SING N N 10 2ML CB2 HB22 SING N N 11 2ML CB2 HB23 SING N N 12 2ML CG CD1 SING N N 13 2ML CG CD2 SING N N 14 2ML CG HG SING N N 15 2ML CD1 HD11 SING N N 16 2ML CD1 HD12 SING N N 17 2ML CD1 HD13 SING N N 18 2ML CD2 HD21 SING N N 19 2ML CD2 HD22 SING N N 20 2ML CD2 HD23 SING N N 21 2ML C O DOUB N N 22 2ML C OXT SING N N 23 2ML 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 2ML SMILES ACDLabs 10.04 "O=C(O)C(N)(C)CC(C)C" 2ML SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@](C)(N)C(O)=O" 2ML SMILES CACTVS 3.341 "CC(C)C[C](C)(N)C(O)=O" 2ML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@](C)(C(=O)O)N" 2ML SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C)(C(=O)O)N" 2ML InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1" 2ML InChIKey InChI 1.03 ARSWQPLPYROOBG-ZETCQYMHSA-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 2ML "SYSTEMATIC NAME" ACDLabs 10.04 2-methyl-L-leucine 2ML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2,4-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 2ML "Create component" 2001-02-08 RCSB 2ML "Modify descriptor" 2011-06-04 RCSB 2ML "Modify backbone" 2023-11-03 PDBE #