data_KYQ # _chem_comp.id KYQ _chem_comp.name "(E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-04 _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 232.234 _chem_comp.one_letter_code K _chem_comp.three_letter_code KYQ _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 3C0J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KYQ N N N 0 1 N N N Y Y N -0.327 30.870 -3.285 -4.205 0.604 -1.555 N KYQ 1 KYQ CA CA C 0 1 N N S Y N N 0.671 30.649 -4.345 -3.868 -0.281 -0.431 CA KYQ 2 KYQ CB CB C 0 1 N N N N N N 0.324 31.474 -5.577 -2.579 0.208 0.234 CB KYQ 3 KYQ CG CG C 0 1 N N N N N N 1.328 31.311 -6.715 -1.415 0.075 -0.750 CG KYQ 4 KYQ CD CD C 0 1 N N N N N N 1.013 32.190 -7.919 -0.127 0.564 -0.085 CD KYQ 5 KYQ CE CE C 0 1 N N N N N N 2.136 32.052 -8.947 1.037 0.431 -1.069 CE KYQ 6 KYQ NZ NZ N 0 1 N N N N N N 1.736 32.963 -10.035 2.271 0.899 -0.432 NZ KYQ 7 KYQ C11 C11 C 0 1 N N N N N N 2.337 33.326 -11.103 3.226 0.077 -0.204 C11 KYQ 8 KYQ C12 C12 C 0 1 N N N N N N 1.727 34.296 -12.023 4.429 0.526 0.536 C12 KYQ 9 KYQ O16 O16 O 0 1 N N N N N N 0.652 34.876 -11.687 4.518 1.798 0.969 O16 KYQ 10 KYQ O15 O15 O 0 1 N N N N N N 2.346 34.532 -13.106 5.334 -0.253 0.752 O15 KYQ 11 KYQ C13 C13 C 0 1 N N N N N N 3.713 32.788 -11.400 3.126 -1.346 -0.688 C13 KYQ 12 KYQ O14 O14 O 0 1 N N N N N N 3.629 31.404 -11.780 4.245 -2.093 -0.206 O14 KYQ 13 KYQ C C C 0 1 N N N Y N Y 1.998 31.089 -3.798 -4.989 -0.265 0.575 C KYQ 14 KYQ O O O 0 1 N N N Y N Y 2.257 32.295 -3.611 -5.782 0.647 0.582 O KYQ 15 KYQ OXT OXT O 0 1 N Y N Y N Y 2.849 30.116 -3.498 -5.108 -1.265 1.463 OXT KYQ 16 KYQ H HN H 0 1 N N N Y Y N 0.133 30.920 -2.399 -5.016 0.265 -2.050 HN KYQ 17 KYQ H2 HNA H 0 1 N Y N Y Y N -0.812 31.727 -3.458 -4.344 1.552 -1.239 HNA KYQ 18 KYQ HA HA H 0 1 N N N Y N N 0.694 29.590 -4.641 -3.723 -1.297 -0.799 HA KYQ 19 KYQ HB HB H 0 1 N N N N N N -0.663 31.151 -5.940 -2.694 1.253 0.522 HB KYQ 20 KYQ HBA HBA H 0 1 N N N N N N 0.337 32.532 -5.277 -2.377 -0.393 1.120 HBA KYQ 21 KYQ HG HG H 0 1 N N N N N N 2.324 31.585 -6.338 -1.301 -0.970 -1.039 HG KYQ 22 KYQ HGA HGA H 0 1 N N N N N N 1.282 30.264 -7.049 -1.618 0.677 -1.636 HGA KYQ 23 KYQ HD HD H 0 1 N N N N N N 0.061 31.872 -8.368 -0.241 1.609 0.204 HD KYQ 24 KYQ HDA HDA H 0 1 N N N N N N 0.930 33.239 -7.600 0.075 -0.037 0.801 HDA KYQ 25 KYQ HE HE H 0 1 N N N N N N 3.108 32.341 -8.520 1.151 -0.614 -1.357 HE KYQ 26 KYQ HEA HEA H 0 1 N N N N N N 2.267 31.016 -9.292 0.835 1.033 -1.955 HEA KYQ 27 KYQ HO16 HO16 H 0 0 N N N N N N 0.401 35.495 -12.363 5.322 2.044 1.447 HO16 KYQ 28 KYQ H13 H13 H 0 1 N N N N N N 4.159 33.365 -12.224 2.204 -1.793 -0.317 H13 KYQ 29 KYQ H13A H13A H 0 0 N N N N N N 4.338 32.878 -10.499 3.123 -1.360 -1.778 H13A KYQ 30 KYQ HO14 HO14 H 0 0 N N N N N N 3.610 31.336 -12.727 4.246 -3.020 -0.480 HO14 KYQ 31 KYQ HXT HOXT H 0 0 N Y N Y N Y 3.644 30.490 -3.136 -5.844 -1.211 2.088 HOXT KYQ 32 # 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 KYQ CA N SING N N 1 KYQ N H SING N N 2 KYQ N H2 SING N N 3 KYQ CB CA SING N N 4 KYQ CA C SING N N 5 KYQ CA HA SING N N 6 KYQ CG CB SING N N 7 KYQ CB HB SING N N 8 KYQ CB HBA SING N N 9 KYQ CD CG SING N N 10 KYQ CG HG SING N N 11 KYQ CG HGA SING N N 12 KYQ CE CD SING N N 13 KYQ CD HD SING N N 14 KYQ CD HDA SING N N 15 KYQ NZ CE SING N N 16 KYQ CE HE SING N N 17 KYQ CE HEA SING N N 18 KYQ C11 NZ DOUB N N 19 KYQ C12 C11 SING N N 20 KYQ C13 C11 SING N N 21 KYQ O15 C12 DOUB N N 22 KYQ C12 O16 SING N N 23 KYQ O16 HO16 SING N N 24 KYQ O14 C13 SING N N 25 KYQ C13 H13 SING N N 26 KYQ C13 H13A SING N N 27 KYQ O14 HO14 SING N N 28 KYQ C O DOUB N N 29 KYQ C OXT SING N N 30 KYQ OXT HXT SING N N 31 # 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 KYQ SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC/N=C(/C(=O)O)CO" KYQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCN=C(CO)C(O)=O)C(O)=O" KYQ SMILES CACTVS 3.341 "N[CH](CCCCN=C(CO)C(O)=O)C(O)=O" KYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC/N=C(\CO)/C(=O)O)C[C@@H](C(=O)O)N" KYQ SMILES "OpenEye OEToolkits" 1.5.0 "C(CCN=C(CO)C(=O)O)CC(C(=O)O)N" KYQ InChI InChI 1.03 "InChI=1S/C9H16N2O5/c10-6(8(13)14)3-1-2-4-11-7(5-12)9(15)16/h6,12H,1-5,10H2,(H,13,14)(H,15,16)/b11-7+/t6-/m0/s1" KYQ InChIKey InChI 1.03 KPQVRBQSBOCTRG-BYPFVBTMSA-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 KYQ "SYSTEMATIC NAME" ACDLabs 10.04 "(E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine" KYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(1,3-dihydroxy-1-oxo-propan-2-ylidene)amino]hexanoic 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 KYQ "Create component" 2008-04-04 PDBJ KYQ "Modify descriptor" 2011-06-04 RCSB KYQ "Modify backbone" 2023-11-03 PDBE #