data_SKH
# 
_chem_comp.id                                    SKH 
_chem_comp.name                                  "(3~{S})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H22 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        290.313 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     SKH 
_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        5OJO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              N 
# 
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 
SKH O   O1  O 0 1 N N N N N N 32.998 21.294 0.862  -7.488 -0.358 0.938  O   SKH 1  
SKH C   C1  C 0 1 N N N N N N 31.884 21.360 1.379  -6.787 -0.652 -0.001 C   SKH 2  
SKH CA  C2  C 0 1 N N S N N N 31.380 22.646 2.060  -5.612 0.220  -0.365 CA  SKH 3  
SKH N   N1  N 0 1 N N N N N N 32.245 22.929 3.195  -5.796 1.557  0.214  N   SKH 4  
SKH CB  C3  C 0 1 N N N N N N 31.202 23.828 1.121  -4.326 -0.402 0.183  CB  SKH 5  
SKH CG  C4  C 0 1 N N N N N N 31.910 23.472 -0.155 -3.122 0.414  -0.292 CG  SKH 6  
SKH CD  C5  C 0 1 N N N N N N 30.933 23.949 -1.219 -1.837 -0.207 0.256  CD  SKH 7  
SKH CE  C6  C 0 1 N N N N N N 31.633 23.484 -2.448 -0.633 0.609  -0.219 CE  SKH 8  
SKH NZ  N2  N 0 1 N N N N N N 31.512 24.559 -3.441 0.599  0.014  0.306  NZ  SKH 9  
SKH CAK C7  C 0 1 N N N N N N 31.036 24.414 -4.687 1.792  0.568  0.015  CAK SKH 10 
SKH OAT O2  O 0 1 N N N N N N 30.581 23.375 -5.174 1.847  1.559  -0.682 OAT SKH 11 
SKH CAL C8  C 0 1 N N N N N N 31.129 25.704 -5.494 3.059  -0.044 0.555  CAL SKH 12 
SKH CAM C9  C 0 1 N N S N N N 29.771 26.108 -6.043 4.263  0.772  0.080  CAM SKH 13 
SKH CAR C10 C 0 1 N N N N N N 29.709 27.624 -6.010 4.135  2.211  0.586  CAR SKH 14 
SKH OAS O3  O 0 1 N N N N N N 28.714 25.527 -5.265 4.305  0.771  -1.349 OAS SKH 15 
SKH CAN C11 C 0 1 N N N N N N 29.698 25.712 -7.504 5.549  0.151  0.628  CAN SKH 16 
SKH CAO C12 C 0 1 N N N N N N 30.621 26.677 -8.246 5.673  -1.267 0.132  CAO SKH 17 
SKH OAQ O4  O 0 1 N N N N N N 31.006 26.329 -9.380 4.870  -1.703 -0.659 OAQ SKH 18 
SKH OAP O5  O 0 1 N N N N N N 30.922 27.747 -7.670 6.676  -2.045 0.569  OAP SKH 19 
SKH H2  H2  H 0 1 N N N N N N 30.382 22.412 2.460  -5.543 0.300  -1.450 H2  SKH 20 
SKH H3  H3  H 0 1 N N N N N N 32.319 22.114 3.770  -6.604 2.014  -0.181 H3  SKH 21 
SKH H4  H4  H 0 1 N N N N N N 33.153 23.188 2.866  -5.863 1.509  1.220  H4  SKH 22 
SKH H6  H6  H 0 1 N N N N N N 31.646 24.733 1.562  -4.358 -0.401 1.273  H6  SKH 23 
SKH H7  H7  H 0 1 N N N N N N 30.133 24.001 0.927  -4.236 -1.426 -0.177 H7  SKH 24 
SKH H8  H8  H 0 1 N N N N N N 32.078 22.387 -0.227 -3.091 0.414  -1.382 H8  SKH 25 
SKH H9  H9  H 0 1 N N N N N N 32.873 23.998 -0.235 -3.213 1.439  0.068  H9  SKH 26 
SKH H10 H10 H 0 1 N N N N N N 30.818 25.043 -1.205 -1.868 -0.206 1.346  H10 SKH 27 
SKH H11 H11 H 0 1 N N N N N N 29.947 23.475 -1.108 -1.746 -1.232 -0.104 H11 SKH 28 
SKH H12 H12 H 0 1 N N N N N N 31.162 22.565 -2.827 -0.601 0.608  -1.309 H12 SKH 29 
SKH H13 H13 H 0 1 N N N N N N 32.693 23.289 -2.229 -0.723 1.634  0.141  H13 SKH 30 
SKH H14 H14 H 0 1 N N N N N N 31.809 25.474 -3.166 0.555  -0.779 0.863  H14 SKH 31 
SKH H15 H15 H 0 1 N N N N N N 31.825 25.553 -6.333 3.027  -0.043 1.645  H15 SKH 32 
SKH H16 H16 H 0 1 N N N N N N 31.507 26.507 -4.844 3.150  -1.069 0.195  H16 SKH 33 
SKH H17 H17 H 0 1 N N N N N N 29.758 27.971 -4.967 3.971  2.204  1.663  H17 SKH 34 
SKH H18 H18 H 0 1 N N N N N N 30.557 28.038 -6.575 5.051  2.757  0.361  H18 SKH 35 
SKH H19 H19 H 0 1 N N N N N N 28.766 27.962 -6.465 3.293  2.696  0.093  H19 SKH 36 
SKH H20 H20 H 0 1 N N N N N N 28.968 24.655 -4.986 4.385  -0.110 -1.739 H20 SKH 37 
SKH H21 H21 H 0 1 N N N N N N 28.667 25.807 -7.875 6.406  0.731  0.288  H21 SKH 38 
SKH H22 H22 H 0 1 N N N N N N 30.041 24.675 -7.637 5.517  0.153  1.718  H22 SKH 39 
SKH H23 H23 H 0 1 N N N N N N 31.493 28.259 -8.231 6.714  -2.947 0.222  H23 SKH 40 
SKH OXT OXT O 0 1 N Y N N N N 33.005 21.285 0.861  -7.050 -1.757 -0.715 OXT SKH 41 
SKH H1  H1  H 0 1 N N N N N N 33.254 22.136 0.519  -7.811 -2.286 -0.440 H1  SKH 42 
# 
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 
SKH OAQ CAO DOUB N N 1  
SKH CAO OAP SING N N 2  
SKH CAO CAN SING N N 3  
SKH CAN CAM SING N N 4  
SKH CAM CAR SING N N 5  
SKH CAM CAL SING N N 6  
SKH CAM OAS SING N N 7  
SKH CAL CAK SING N N 8  
SKH OAT CAK DOUB N N 9  
SKH CAK NZ  SING N N 10 
SKH NZ  CE  SING N N 11 
SKH CE  CD  SING N N 12 
SKH CD  CG  SING N N 13 
SKH CG  CB  SING N N 14 
SKH O   C   DOUB N N 15 
SKH CB  CA  SING N N 16 
SKH C   CA  SING N N 17 
SKH CA  N   SING N N 18 
SKH CA  H2  SING N N 19 
SKH N   H3  SING N N 20 
SKH N   H4  SING N N 21 
SKH CB  H6  SING N N 22 
SKH CB  H7  SING N N 23 
SKH CG  H8  SING N N 24 
SKH CG  H9  SING N N 25 
SKH CD  H10 SING N N 26 
SKH CD  H11 SING N N 27 
SKH CE  H12 SING N N 28 
SKH CE  H13 SING N N 29 
SKH NZ  H14 SING N N 30 
SKH CAL H15 SING N N 31 
SKH CAL H16 SING N N 32 
SKH CAR H17 SING N N 33 
SKH CAR H18 SING N N 34 
SKH CAR H19 SING N N 35 
SKH OAS H20 SING N N 36 
SKH CAN H21 SING N N 37 
SKH CAN H22 SING N N 38 
SKH OAP H23 SING N N 39 
SKH C   OXT SING N N 40 
SKH OXT H1  SING N N 41 
# 
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 
SKH InChI            InChI                1.03  "InChI=1S/C12H22N2O6/c1-12(20,7-10(16)17)6-9(15)14-5-3-2-4-8(13)11(18)19/h8,20H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-,12-/m0/s1" 
SKH InChIKey         InChI                1.03  AIRHRYXMAJQOFD-UFBFGSQYSA-N                                                                                                             
SKH SMILES_CANONICAL CACTVS               3.385 "C[C@@](O)(CC(O)=O)CC(=O)NCCCC[C@H](N)C(O)=O"                                                                                           
SKH SMILES           CACTVS               3.385 "C[C](O)(CC(O)=O)CC(=O)NCCCC[CH](N)C(O)=O"                                                                                              
SKH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O)O"                                                                                           
SKH SMILES           "OpenEye OEToolkits" 2.0.6 "CC(CC(=O)NCCCCC(C(=O)O)N)(CC(=O)O)O"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           SKH 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-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 
SKH "Create component" 2017-07-22 EBI  
SKH "Initial release"  2017-11-29 RCSB 
SKH "Modify PCM"       2024-09-27 PDBE 
# 
