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 
# 
