data_ILE # _chem_comp.id ILE _chem_comp.name ISOLEUCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _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 131.173 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _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 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 ILE N N N 0 1 N N N Y Y N 52.625 76.235 68.049 -1.944 0.335 -0.343 N ILE 1 ILE CA CA C 0 1 N N S Y N N 52.964 77.620 67.705 -0.487 0.519 -0.369 CA ILE 2 ILE C C C 0 1 N N N Y N Y 51.910 78.234 66.791 0.066 -0.032 -1.657 C ILE 3 ILE O O O 0 1 N N N Y N Y 51.409 77.508 65.911 -0.484 -0.958 -2.203 O ILE 4 ILE CB CB C 0 1 N N S N N N 54.346 77.727 66.970 0.140 -0.219 0.814 CB ILE 5 ILE CG1 CG1 C 0 1 N N N N N N 54.852 79.179 66.992 -0.421 0.341 2.122 CG1 ILE 6 ILE CG2 CG2 C 0 1 N N N N N N 54.218 77.237 65.524 1.658 -0.027 0.788 CG2 ILE 7 ILE CD1 CD1 C 0 1 N N N N N N 56.126 79.382 66.170 0.206 -0.397 3.305 CD1 ILE 8 ILE OXT OXT O 0 1 N Y N Y N Y 51.631 79.444 66.958 1.171 0.504 -2.197 OXT ILE 9 ILE H H H 0 1 N N N Y Y N 53.330 75.824 68.660 -2.112 -0.656 -0.410 H ILE 10 ILE H2 HN2 H 0 1 N Y N Y Y N 52.475 75.667 67.215 -2.256 0.622 0.572 H2 ILE 11 ILE HA HA H 0 1 N N N Y N N 53.012 78.169 68.673 -0.253 1.582 -0.299 HA ILE 12 ILE HB HB H 0 1 N N N N N N 55.082 77.082 67.504 -0.092 -1.281 0.744 HB ILE 13 ILE HG12 1HG1 H 0 0 N N N N N N 54.051 79.883 66.666 -1.502 0.204 2.141 HG12 ILE 14 ILE HG13 2HG1 H 0 0 N N N N N N 54.993 79.535 68.039 -0.188 1.403 2.192 HG13 ILE 15 ILE HG21 1HG2 H 0 0 N N N N N N 55.200 77.313 65.001 1.891 1.034 0.857 HG21 ILE 16 ILE HG22 2HG2 H 0 0 N N N N N N 53.796 76.206 65.469 2.105 -0.554 1.631 HG22 ILE 17 ILE HG23 3HG2 H 0 0 N N N N N N 53.411 77.773 64.972 2.059 -0.427 -0.143 HG23 ILE 18 ILE HD11 1HD1 H 0 0 N N N N N N 56.492 80.434 66.185 -0.193 0.001 4.237 HD11 ILE 19 ILE HD12 2HD1 H 0 0 N N N N N N 56.926 78.677 66.496 -0.026 -1.460 3.235 HD12 ILE 20 ILE HD13 3HD1 H 0 0 N N N N N N 55.984 79.026 65.122 1.287 -0.261 3.286 HD13 ILE 21 ILE HXT HXT H 0 1 N Y N Y N Y 50.974 79.826 66.388 1.527 0.150 -3.024 HXT ILE 22 # 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 ILE N CA SING N N 1 ILE N H SING N N 2 ILE N H2 SING N N 3 ILE CA C SING N N 4 ILE CA CB SING N N 5 ILE CA HA SING N N 6 ILE C O DOUB N N 7 ILE C OXT SING N N 8 ILE CB CG1 SING N N 9 ILE CB CG2 SING N N 10 ILE CB HB SING N N 11 ILE CG1 CD1 SING N N 12 ILE CG1 HG12 SING N N 13 ILE CG1 HG13 SING N N 14 ILE CG2 HG21 SING N N 15 ILE CG2 HG22 SING N N 16 ILE CG2 HG23 SING N N 17 ILE CD1 HD11 SING N N 18 ILE CD1 HD12 SING N N 19 ILE CD1 HD13 SING N N 20 ILE OXT HXT SING N N 21 # 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 ILE SMILES ACDLabs 10.04 "O=C(O)C(N)C(C)CC" ILE SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](N)C(O)=O" ILE SMILES CACTVS 3.341 "CC[CH](C)[CH](N)C(O)=O" ILE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)O)N" ILE SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)O)N" ILE InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" ILE InChIKey InChI 1.03 AGPKZVBTJJNPAG-WHFBIAKZSA-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 ILE "SYSTEMATIC NAME" ACDLabs 10.04 L-isoleucine ILE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-methyl-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 ILE "Create component" 1999-07-08 RCSB ILE "Modify descriptor" 2011-06-04 RCSB ILE "Modify backbone" 2023-11-03 PDBE #