data_LYK # _chem_comp.id LYK _chem_comp.name "(2S)-2,6-diaminohexane-1,1-diol" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-08 _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 148.203 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYK _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 1EKB _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 LYK C C C 0 1 N N N Y N Y 5.182 10.222 15.620 -2.523 -0.465 -0.427 C LYK 1 LYK N N N 0 1 N N N Y Y N 6.624 11.780 14.393 -1.413 1.296 0.863 N LYK 2 LYK O O O 0 1 N N N Y N Y 4.049 10.073 16.084 -3.674 0.345 -0.677 O LYK 3 LYK CA CA C 0 1 N N S Y N N 5.369 11.053 14.356 -1.286 0.428 -0.315 CA LYK 4 LYK CB CB C 0 1 N N N N N N 5.318 10.157 13.119 -0.038 -0.445 -0.173 CB LYK 5 LYK CD CD C 0 1 N N N N N N 5.528 10.006 10.606 2.457 -0.433 -0.043 CD LYK 6 LYK CE CE C 0 1 N N N N N N 5.596 10.804 9.309 3.704 0.454 -0.057 CE LYK 7 LYK CG CG C 0 1 N N N N N N 5.350 10.931 11.809 1.209 0.441 -0.186 CG LYK 8 LYK NZ NZ N 0 1 N N N N N N 5.663 9.931 8.100 4.903 -0.385 0.080 NZ LYK 9 LYK OXT OXT O 0 1 N Y N Y N Y 5.798 10.571 16.995 -2.703 -1.184 0.794 OXT LYK 10 LYK H HN H 0 1 N N N Y Y N 6.724 12.317 13.555 -2.193 1.928 0.764 H LYK 11 LYK H2 HNA H 0 1 N Y N Y Y N 6.631 12.392 15.184 -1.495 0.750 1.707 H2 LYK 12 LYK HO HO H 0 1 N N N Y N Y 4.095 9.535 16.866 -4.497 -0.156 -0.760 HO LYK 13 LYK HA HA H 0 1 N N N Y N N 4.548 11.783 14.303 -1.199 1.043 -1.211 HA LYK 14 LYK HB HB H 0 1 N N N N N N 6.191 9.488 13.144 -0.084 -0.994 0.768 HB LYK 15 LYK HBA HBA H 0 1 N N N N N N 4.383 9.578 13.153 0.009 -1.151 -1.002 HBA LYK 16 LYK HD HD H 0 1 N N N N N N 4.673 9.315 10.556 2.504 -1.138 -0.873 HD LYK 17 LYK HDA HDA H 0 1 N N N N N N 6.463 9.439 10.726 2.411 -0.981 0.897 HDA LYK 18 LYK HE HE H 0 1 N N N N N N 4.693 11.429 9.237 3.750 1.002 -0.997 HE LYK 19 LYK HEA HEA H 0 1 N N N N N N 6.498 11.433 9.334 3.658 1.159 0.773 HEA LYK 20 LYK HG HG H 0 1 N N N N N N 4.400 11.475 11.698 1.255 0.989 -1.127 HG LYK 21 LYK HGA HGA H 0 1 N N N N N N 6.192 11.638 11.838 1.163 1.146 0.644 HGA LYK 22 LYK HNZ HNZ H 0 1 N N N N N N 5.706 10.500 7.279 4.935 -1.090 -0.641 HNZ LYK 23 LYK HNZA HNZA H 0 0 N N N N N N 6.479 9.356 8.149 5.740 0.177 0.074 HNZA LYK 24 LYK HXT HXT H 0 1 N Y N Y N Y 5.547 9.912 17.632 -2.828 -0.620 1.569 HXT LYK 25 LYK H1 H H 0 1 N N N Y N Y 5.680 9.408 15.074 -2.390 -1.169 -1.248 H1 LYK 26 # 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 LYK CA C SING N N 1 LYK C O SING N N 2 LYK C OXT SING N N 3 LYK CA N SING N N 4 LYK N H SING N N 5 LYK N H2 SING N N 6 LYK O HO SING N N 7 LYK CB CA SING N N 8 LYK CA HA SING N N 9 LYK CG CB SING N N 10 LYK CB HB SING N N 11 LYK CB HBA SING N N 12 LYK CE CD SING N N 13 LYK CD CG SING N N 14 LYK CD HD SING N N 15 LYK CD HDA SING N N 16 LYK NZ CE SING N N 17 LYK CE HE SING N N 18 LYK CE HEA SING N N 19 LYK CG HG SING N N 20 LYK CG HGA SING N N 21 LYK NZ HNZ SING N N 22 LYK NZ HNZA SING N N 23 LYK OXT HXT SING N N 24 LYK C H1 SING N N 25 # 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 LYK SMILES ACDLabs 12.01 "OC(O)C(N)CCCCN" LYK SMILES_CANONICAL CACTVS 3.370 "NCCCC[C@H](N)C(O)O" LYK SMILES CACTVS 3.370 "NCCCC[CH](N)C(O)O" LYK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCN)C[C@@H](C(O)O)N" LYK SMILES "OpenEye OEToolkits" 1.7.0 "C(CCN)CC(C(O)O)N" LYK InChI InChI 1.03 "InChI=1S/C6H16N2O2/c7-4-2-1-3-5(8)6(9)10/h5-6,9-10H,1-4,7-8H2/t5-/m0/s1" LYK InChIKey InChI 1.03 KAIAEVMOENBGKZ-YFKPBYRVSA-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 LYK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,6-diaminohexane-1,1-diol" LYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2,6-bis(azanyl)hexane-1,1-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LYK "Create component" 2010-10-08 RCSB LYK "Modify descriptor" 2011-06-04 RCSB LYK "Modify backbone" 2023-11-03 PDBE #