data_IML # _chem_comp.id IML _chem_comp.name N-METHYL-ISOLEUCINE _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 ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 I _chem_comp.three_letter_code IML _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 1CWM _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 IML N N N 0 1 N N N Y Y N 8.829 38.797 15.165 -1.264 -0.201 -1.460 N IML 1 IML CA CA C 0 1 N N S Y N N 7.754 39.539 14.478 -0.389 0.454 -0.479 CA IML 2 IML C C C 0 1 N N N Y N Y 6.449 39.157 15.210 1.042 0.062 -0.742 C IML 3 IML O O O 0 1 N N N Y N Y 5.931 38.047 15.015 1.937 0.827 -0.471 O IML 4 IML OXT OXT O 0 1 N Y N Y N Y 5.874 40.004 16.071 1.322 -1.135 -1.277 OXT IML 5 IML CB CB C 0 1 N N S N N N 7.558 39.161 12.949 -0.786 0.016 0.931 CB IML 6 IML CN CN C 0 1 N N N N N N 8.981 37.316 14.948 -1.373 0.711 -2.605 CN IML 7 IML CG2 CG2 C 0 1 N N N N N N 6.558 40.179 12.392 -0.642 -1.502 1.054 CG2 IML 8 IML CG1 CG1 C 0 1 N N N N N N 8.840 39.178 12.110 0.124 0.699 1.953 CG1 IML 9 IML CD1 CD1 C 0 1 N N N N N N 9.605 40.493 12.243 -0.272 0.261 3.364 CD1 IML 10 IML H HN H 0 1 N Y N Y Y N 8.749 38.969 16.167 -0.772 -1.019 -1.787 H IML 11 IML HA HA H 0 1 N N N Y N N 8.017 40.622 14.504 -0.492 1.535 -0.566 HA IML 12 IML HXT HXT H 0 1 N Y N Y N Y 5.071 39.769 16.521 2.240 -1.387 -1.446 HXT IML 13 IML HB HB H 0 1 N N N N N N 7.203 38.105 12.888 -1.821 0.299 1.122 HB IML 14 IML HN1 1HN H 0 1 N N N N N N 9.793 36.755 15.467 -2.016 0.266 -3.364 HN1 IML 15 IML HN2 2HN H 0 1 N N N N N N 8.008 36.824 15.182 -1.801 1.658 -2.276 HN2 IML 16 IML HN3 3HN H 0 1 N N N N N N 9.068 37.127 13.852 -0.383 0.887 -3.025 HN3 IML 17 IML HG21 1HG2 H 0 0 N N N N N N 6.420 39.913 11.317 0.392 -1.785 0.864 HG21 IML 18 IML HG22 2HG2 H 0 0 N N N N N N 5.603 40.226 12.965 -0.925 -1.813 2.059 HG22 IML 19 IML HG23 3HG2 H 0 0 N N N N N N 6.863 41.239 12.553 -1.291 -1.988 0.326 HG23 IML 20 IML HG12 1HG1 H 0 0 N N N N N N 9.492 38.307 12.354 0.022 1.780 1.866 HG12 IML 21 IML HG13 2HG1 H 0 0 N N N N N N 8.624 38.944 11.041 1.160 0.416 1.763 HG13 IML 22 IML HD11 1HD1 H 0 0 N N N N N N 10.537 40.505 11.632 0.377 0.747 4.092 HD11 IML 23 IML HD12 2HD1 H 0 0 N N N N N N 8.953 41.363 11.998 -1.307 0.544 3.554 HD12 IML 24 IML HD13 3HD1 H 0 0 N N N N N N 9.820 40.726 13.311 -0.169 -0.820 3.451 HD13 IML 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 IML N CA SING N N 1 IML N CN SING N N 2 IML N H SING N N 3 IML CA C SING N N 4 IML CA CB SING N N 5 IML CA HA SING N N 6 IML C O DOUB N N 7 IML C OXT SING N N 8 IML OXT HXT SING N N 9 IML CB CG2 SING N N 10 IML CB CG1 SING N N 11 IML CB HB SING N N 12 IML CN HN1 SING N N 13 IML CN HN2 SING N N 14 IML CN HN3 SING N N 15 IML CG2 HG21 SING N N 16 IML CG2 HG22 SING N N 17 IML CG2 HG23 SING N N 18 IML CG1 CD1 SING N N 19 IML CG1 HG12 SING N N 20 IML CG1 HG13 SING N N 21 IML CD1 HD11 SING N N 22 IML CD1 HD12 SING N N 23 IML CD1 HD13 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 IML SMILES ACDLabs 10.04 "O=C(O)C(NC)C(CC)C" IML SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](NC)C(O)=O" IML SMILES CACTVS 3.341 "CC[CH](C)[CH](NC)C(O)=O" IML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)O)NC" IML SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)O)NC" IML InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1" IML InChIKey InChI 1.03 KSPIYJQBLVDRRI-WDSKDSINSA-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 IML "SYSTEMATIC NAME" ACDLabs 10.04 N-methyl-L-isoleucine IML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-3-methyl-2-methylamino-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 IML "Create component" 1999-07-08 RCSB IML "Modify descriptor" 2011-06-04 RCSB IML "Modify backbone" 2023-11-03 PDBE #