data_ILM # _chem_comp.id ILM _chem_comp.name "methyl L-isoleucinate" _chem_comp.type "L-peptide NH3 amino terminus" _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 2013-07-30 _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 ? _chem_comp.three_letter_code ILM _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 2MAI _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 ILM C C C 0 1 N N N Y N Y -2.829 3.448 -9.399 -1.277 -0.324 0.004 C ILM 1 ILM N N N 0 1 N N N Y Y N -1.335 4.920 -8.197 0.375 -2.086 0.276 N ILM 2 ILM O O O 0 1 N N N Y N Y -2.975 2.285 -9.110 -1.805 -1.035 -0.817 O ILM 3 ILM OXT O1 O 0 1 N N N Y N Y -2.798 3.569 -10.731 -1.915 0.765 0.459 O1 ILM 4 ILM CA CA C 0 1 N N S Y N N -2.715 4.487 -8.310 0.097 -0.665 0.524 CA ILM 5 ILM CB CB C 0 1 N N S N N N -3.595 5.681 -8.653 1.141 0.192 -0.195 CB ILM 6 ILM CD1 CD1 C 0 1 N N N N N N -4.229 7.986 -7.966 3.588 0.610 -0.472 CD1 ILM 7 ILM CE1 CE1 C 0 1 N N N N N N -2.928 2.432 -11.541 -3.237 1.029 -0.080 CE1 ILM 8 ILM CG1 CG1 C 0 1 N N N N N N -3.510 6.713 -7.537 2.535 -0.154 0.332 CG1 ILM 9 ILM CG2 CG2 C 0 1 N N N N N N -5.037 5.219 -8.809 0.851 1.672 0.063 CG2 ILM 10 ILM HA HA H 0 1 N N N Y N N -3.053 4.053 -7.358 0.139 -0.468 1.595 HA ILM 11 ILM HB HB H 0 1 N N N N N N -3.250 6.131 -9.596 1.098 -0.006 -1.266 HB ILM 12 ILM H2 H2 H 0 1 N Y N Y Y N -1.259 5.608 -7.476 -0.262 -2.675 0.792 H2 ILM 13 ILM HD1 HD1 H 0 1 N N N N N N -4.168 8.732 -7.160 4.581 0.364 -0.097 HD1 ILM 14 ILM HE1 HE1 H 0 1 N N N N N N -3.895 1.948 -11.340 -3.639 1.936 0.370 HE1 ILM 15 ILM HD1A HD1A H 0 0 N N N N N N -5.285 7.758 -8.175 3.517 0.330 -1.523 HD1A ILM 16 ILM HE1A HE1A H 0 0 N N N N N N -2.879 2.728 -12.599 -3.169 1.158 -1.161 HE1A ILM 17 ILM HG1 HG1 H 0 1 N N N N N N -2.454 6.941 -7.328 2.606 0.126 1.383 HG1 ILM 18 ILM HD1B HD1B H 0 0 N N N N N N -3.754 8.387 -8.873 3.416 1.682 -0.369 HD1B ILM 19 ILM HE1B HE1B H 0 0 N N N N N N -2.112 1.728 -11.319 -3.895 0.189 0.144 HE1B ILM 20 ILM HG1A HG1A H 0 0 N N N N N N -3.985 6.312 -6.630 2.706 -1.226 0.229 HG1A ILM 21 ILM HG2 HG2 H 0 1 N N N N N N -5.674 6.081 -9.057 -0.142 1.918 -0.313 HG2 ILM 22 ILM HG2A HG2A H 0 0 N N N N N N -5.098 4.474 -9.616 0.894 1.869 1.134 HG2A ILM 23 ILM HG2B HG2B H 0 0 N N N N N N -5.381 4.768 -7.867 1.595 2.282 -0.449 HG2B ILM 24 ILM H H H 0 1 N N N Y Y N -0.757 4.136 -7.971 0.341 -2.295 -0.710 H ILM 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 ILM OXT C SING N N 1 ILM C O DOUB N N 2 ILM C CA SING N N 3 ILM H2 N SING N N 4 ILM CA N SING N N 5 ILM N H SING N N 6 ILM CE1 OXT SING N N 7 ILM CB CA SING N N 8 ILM CA HA SING N N 9 ILM HB CB SING N N 10 ILM CG2 CB SING N N 11 ILM CB CG1 SING N N 12 ILM HD1 CD1 SING N N 13 ILM CD1 HD1B SING N N 14 ILM CD1 CG1 SING N N 15 ILM CD1 HD1A SING N N 16 ILM HE1A CE1 SING N N 17 ILM CE1 HE1B SING N N 18 ILM CE1 HE1 SING N N 19 ILM CG1 HG1A SING N N 20 ILM CG1 HG1 SING N N 21 ILM HG2 CG2 SING N N 22 ILM CG2 HG2A SING N N 23 ILM CG2 HG2B 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 ILM SMILES ACDLabs 12.01 "O=C(OC)C(N)C(CC)C" ILM InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1" ILM InChIKey InChI 1.03 YXMMTUJDQTVJEN-WDSKDSINSA-N ILM SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H](N)C(=O)OC" ILM SMILES CACTVS 3.385 "CC[CH](C)[CH](N)C(=O)OC" ILM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)OC)N" ILM SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)OC)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 ILM "SYSTEMATIC NAME" ACDLabs 12.01 "methyl L-isoleucinate" ILM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2S,3S)-2-azanyl-3-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 ILM "Create component" 2013-07-30 RCSB ILM "Initial release" 2014-05-07 RCSB ILM "Modify backbone" 2023-11-03 PDBE #