data_QIL # _chem_comp.id QIL _chem_comp.name N-formyl-L-isoleucine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-25 _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 159.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QIL _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 1AL4 _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 QIL C C C 0 1 N N N Y N Y 25.624 20.401 10.883 0.369 -1.188 -0.061 C QIL 1 QIL N N N 0 1 N N N Y Y N 24.720 18.982 9.180 1.316 1.005 -0.489 N QIL 2 QIL O O O 0 1 N N N Y N Y 24.856 21.296 10.611 1.189 -1.588 -0.854 O QIL 3 QIL CA CA C 0 1 N N S Y N N 25.941 19.320 9.854 0.294 0.280 0.270 CA QIL 4 QIL CB CB C 0 1 N N S N N N 27.186 19.900 9.132 -1.091 0.816 -0.099 CB QIL 5 QIL CD1 CD1 C 0 1 N N N N N N 28.468 19.265 7.123 -3.516 0.771 0.502 CD1 QIL 6 QIL CG1 CG1 C 0 1 N N N N N N 27.539 18.736 8.186 -2.148 0.147 0.783 CG1 QIL 7 QIL CG2 CG2 C 0 1 N N N N N N 28.430 20.338 9.900 -1.383 0.506 -1.568 CG2 QIL 8 QIL CN CN C 0 1 N N N N N N 24.284 17.742 8.969 2.573 1.094 -0.012 CN QIL 9 QIL O1 O1 O 0 1 N N N N N N 24.903 16.736 9.202 2.859 0.574 1.046 O1 QIL 10 QIL OXT OXT O 0 1 N Y N Y N Y 26.237 20.356 12.174 -0.478 -2.052 0.521 OXT QIL 11 QIL HXT HXT H 0 1 N Y N Y N Y 25.938 21.094 12.693 -0.394 -2.983 0.274 HXT QIL 12 QIL H H H 0 1 N N N Y Y N 24.154 19.735 8.843 1.088 1.421 -1.335 H QIL 13 QIL HA HA H 0 1 N N N Y N N 26.247 18.310 10.165 0.466 0.421 1.337 HA QIL 14 QIL HB HB H 0 1 N N N N N N 26.905 20.880 8.719 -1.117 1.894 0.057 HB QIL 15 QIL HD11 HD11 H 0 0 N N N N N N 28.736 18.452 6.432 -3.480 1.838 0.722 HD11 QIL 16 QIL HD12 HD12 H 0 0 N N N N N N 27.966 20.069 6.565 -3.773 0.626 -0.547 HD12 QIL 17 QIL HD13 HD13 H 0 0 N N N N N N 29.379 19.660 7.596 -4.268 0.295 1.130 HD13 QIL 18 QIL HG12 HG12 H 0 0 N N N N N N 28.033 17.931 8.749 -2.183 -0.920 0.562 HG12 QIL 19 QIL HG13 HG13 H 0 0 N N N N N N 26.624 18.339 7.722 -1.890 0.293 1.832 HG13 QIL 20 QIL HG21 HG21 H 0 0 N N N N N N 29.184 20.715 9.193 -2.369 0.887 -1.831 HG21 QIL 21 QIL HG22 HG22 H 0 0 N N N N N N 28.161 21.135 10.609 -0.630 0.982 -2.197 HG22 QIL 22 QIL HG23 HG23 H 0 0 N N N N N N 28.841 19.480 10.452 -1.357 -0.573 -1.724 HG23 QIL 23 QIL HN HN H 0 1 N N N N N N 23.293 17.629 8.555 3.327 1.628 -0.572 HN QIL 24 # 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 QIL C OXT SING N N 1 QIL N CA SING N N 2 QIL O C DOUB N N 3 QIL CA C SING N N 4 QIL CA HA SING N N 5 QIL CB CA SING N N 6 QIL CB CG2 SING N N 7 QIL CD1 HD12 SING N N 8 QIL CD1 CG1 SING N N 9 QIL CG1 CB SING N N 10 QIL CG1 HG13 SING N N 11 QIL CG2 HG21 SING N N 12 QIL CG2 HG22 SING N N 13 QIL H N SING N N 14 QIL HB CB SING N N 15 QIL HD11 CD1 SING N N 16 QIL HG12 CG1 SING N N 17 QIL HD13 CD1 SING N N 18 QIL HG23 CG2 SING N N 19 QIL CN N SING N N 20 QIL CN O1 DOUB N N 21 QIL HN CN SING N N 22 QIL OXT HXT SING N N 23 # 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 QIL SMILES ACDLabs 12.01 "O=CNC(C(=O)O)C(CC)C" QIL SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](NC=O)C(O)=O" QIL SMILES CACTVS 3.370 "CC[CH](C)[CH](NC=O)C(O)=O" QIL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@H](C)[C@@H](C(=O)O)NC=O" QIL SMILES "OpenEye OEToolkits" 1.7.2 "CCC(C)C(C(=O)O)NC=O" QIL InChI InChI 1.03 "InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1" QIL InChIKey InChI 1.03 IONXXIKCTQHZNC-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 QIL "SYSTEMATIC NAME" ACDLabs 12.01 N-formyl-L-isoleucine QIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3S)-2-formamido-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 QIL "Create component" 2011-05-25 RCSB QIL "Other modification" 2011-05-27 RCSB QIL "Modify descriptor" 2011-06-04 RCSB QIL "Modify backbone" 2023-11-03 PDBE #