data_KKA # _chem_comp.id KKA _chem_comp.name "(2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-20 _chem_comp.pdbx_modified_date 2013-04-12 _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 278.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKA _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.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 KKA C C C 0 1 N N S 15.707 36.428 5.946 4.559 0.063 -0.435 C KKA 1 KKA N N N 0 1 N N N 15.650 36.719 7.413 4.506 -0.689 -1.696 N KKA 2 KKA O O O 0 1 N N N 11.736 39.526 6.706 -0.316 0.916 -1.222 O KKA 3 KKA S S S 0 1 N N N 8.020 43.626 6.784 -5.262 -2.632 0.294 S KKA 4 KKA C1 C1 C 0 1 N N N 15.211 37.654 5.196 3.332 -0.277 0.413 C1 KKA 5 KKA N1 N1 N 0 1 N N N 11.145 40.025 4.578 -1.611 0.164 0.415 N1 KKA 6 KKA O1 O1 O 0 1 N N N 7.543 39.752 4.024 -4.112 2.729 -0.446 O1 KKA 7 KKA C2 C2 C 0 1 N N N 13.741 37.926 5.485 2.069 0.213 -0.298 C2 KKA 8 KKA O2 O2 O 0 1 N N N 9.426 39.856 2.586 -2.289 2.666 0.801 O2 KKA 9 KKA C3 C3 C 0 1 N N N 13.390 39.315 5.006 0.842 -0.127 0.550 C3 KKA 10 KKA O3 O3 O 0 1 N N N 18.104 36.752 6.248 6.285 0.507 1.273 O3 KKA 11 KKA C4 C4 C 0 1 N N N 12.032 39.667 5.510 -0.402 0.355 -0.150 C4 KKA 12 KKA O4 O4 O 0 1 N N N 17.452 36.174 4.099 6.385 -1.341 0.065 O4 KKA 13 KKA C5 C5 C 0 1 N N S 9.771 40.392 4.931 -2.820 0.633 -0.265 C5 KKA 14 KKA C6 C6 C 0 1 N N N 9.635 41.897 5.242 -4.020 -0.197 0.197 C6 KKA 15 KKA C7 C7 C 0 1 N N N 8.272 42.019 5.985 -3.839 -1.648 -0.253 C7 KKA 16 KKA C8 C8 C 0 1 N N N 8.889 39.977 3.756 -3.054 2.084 0.069 C8 KKA 17 KKA C9 C9 C 0 1 N N N 17.167 36.396 5.338 5.810 -0.309 0.319 C9 KKA 18 KKA H H H 0 1 N N N 15.144 35.522 5.676 4.568 1.131 -0.650 H KKA 19 KKA HN HN H 0 1 N N N 15.973 35.923 7.924 4.497 -1.683 -1.524 HN KKA 20 KKA HNA HNA H 0 1 N N N 16.232 37.506 7.619 3.711 -0.411 -2.250 HNA KKA 21 KKA HS HS H 0 1 N N N 6.845 43.480 7.320 -4.972 -3.863 -0.163 HS KKA 22 KKA H1 H1 H 0 1 N N N 15.804 38.527 5.506 3.275 -1.357 0.553 H1 KKA 23 KKA H1A H1A H 0 1 N N N 15.339 37.489 4.116 3.415 0.211 1.384 H1A KKA 24 KKA HN1 HN1 H 0 1 N N N 11.425 40.043 3.618 -1.680 -0.285 1.273 HN1 KKA 25 KKA HO1 HO1 H 0 1 N N N 7.098 39.501 3.223 -4.221 3.659 -0.203 HO1 KKA 26 KKA H2 H2 H 0 1 N N N 13.119 37.187 4.958 2.126 1.292 -0.438 H2 KKA 27 KKA H2A H2A H 0 1 N N N 13.559 37.853 6.567 1.986 -0.275 -1.269 H2A KKA 28 KKA H3 H3 H 0 1 N N N 14.126 40.036 5.391 0.785 -1.207 0.690 H3 KKA 29 KKA H3A H3A H 0 1 N N N 13.394 39.339 3.906 0.925 0.361 1.521 H3A KKA 30 KKA HO3 HO3 H 0 1 N N N 18.953 36.803 5.825 7.090 0.226 1.730 HO3 KKA 31 KKA H5 H5 H 0 1 N N N 9.459 39.825 5.820 -2.696 0.524 -1.343 H5 KKA 32 KKA H6 H6 H 0 1 N N N 10.460 42.237 5.885 -4.090 -0.159 1.283 H6 KKA 33 KKA H6A H6A H 0 1 N N N 9.626 42.487 4.314 -4.932 0.209 -0.241 H6A KKA 34 KKA H7 H7 H 0 1 N N N 8.226 41.236 6.757 -2.927 -2.053 0.184 H7 KKA 35 KKA H7A H7A H 0 1 N N N 7.464 41.863 5.256 -3.769 -1.685 -1.340 H7A KKA 36 # 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 KKA C1 C SING N N 1 KKA C9 C SING N N 2 KKA C N SING N N 3 KKA C H SING N N 4 KKA N HN SING N N 5 KKA N HNA SING N N 6 KKA C4 O DOUB N N 7 KKA C7 S SING N N 8 KKA S HS SING N N 9 KKA C1 C2 SING N N 10 KKA C1 H1 SING N N 11 KKA C1 H1A SING N N 12 KKA N1 C5 SING N N 13 KKA N1 C4 SING N N 14 KKA N1 HN1 SING N N 15 KKA C8 O1 SING N N 16 KKA O1 HO1 SING N N 17 KKA C3 C2 SING N N 18 KKA C2 H2 SING N N 19 KKA C2 H2A SING N N 20 KKA O2 C8 DOUB N N 21 KKA C3 C4 SING N N 22 KKA C3 H3 SING N N 23 KKA C3 H3A SING N N 24 KKA C9 O3 SING N N 25 KKA O3 HO3 SING N N 26 KKA O4 C9 DOUB N N 27 KKA C8 C5 SING N N 28 KKA C5 C6 SING N N 29 KKA C5 H5 SING N N 30 KKA C6 C7 SING N N 31 KKA C6 H6 SING N N 32 KKA C6 H6A SING N N 33 KKA C7 H7 SING N N 34 KKA C7 H7A SING N N 35 # 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 KKA SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CCS)CCCC(C(=O)O)N" KKA InChI InChI 1.03 "InChI=1S/C10H18N2O5S/c11-6(9(14)15)2-1-3-8(13)12-7(4-5-18)10(16)17/h6-7,18H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1" KKA InChIKey InChI 1.03 SDIJIFRHLPSENI-BQBZGAKWSA-N KKA SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCC(=O)N[C@@H](CCS)C(O)=O)C(O)=O" KKA SMILES CACTVS 3.370 "N[CH](CCCC(=O)N[CH](CCS)C(O)=O)C(O)=O" KKA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O" KKA SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(C(=O)O)N)CC(=O)NC(CCS)C(=O)O" # 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 KKA "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(1S)-1-carboxy-3-sulfanylpropyl]-6-oxo-L-lysine" KKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]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 KKA "Create component" 2012-09-20 EBI KKA "Initial release" 2013-04-17 RCSB #