data_UKT
# 
_chem_comp.id                                    UKT 
_chem_comp.name                                  "(1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-02-28 
_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                        178.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKT 
_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        7NL5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
UKT C4  C1  C 0 1 N N R N N N 19.001 2.452 18.408 -1.626 0.317  -0.553 C4  UKT 1  
UKT C2  C2  C 0 1 N N S N N N 17.834 3.713 20.161 0.849  0.431  -0.236 C2  UKT 2  
UKT C6  C3  C 0 1 N N N N N N 16.960 1.364 19.788 -0.259 -1.772 -0.643 C6  UKT 3  
UKT C5  C4  C 0 1 N N R N N N 17.823 1.430 18.467 -1.601 -1.175 -0.216 C5  UKT 4  
UKT O10 O1  O 0 1 N N N N N N 19.519 4.777 18.788 -0.517 2.421  -0.123 O10 UKT 5  
UKT C3  C5  C 0 1 N N R N N N 18.455 3.826 18.785 -0.493 1.027  0.191  C3  UKT 6  
UKT C1  C6  C 0 1 N N N N N N 17.489 5.088 20.698 1.982  1.140  0.508  C1  UKT 7  
UKT O8  O2  O 0 1 N N N N N N 16.417 4.941 21.650 3.240  0.665  0.025  O8  UKT 8  
UKT O11 O3  O 0 1 N N N N N N 19.680 2.510 17.132 -2.880 0.874  -0.154 O11 UKT 9  
UKT O12 O4  O 0 1 N N N N N N 17.008 1.740 17.326 -1.773 -1.349 1.192  O12 UKT 10 
UKT C7  C7  C 0 1 N N R N N N 16.631 2.765 20.130 0.874  -1.062 0.101  C7  UKT 11 
UKT O13 O5  O 0 1 N N N N N N 16.033 2.604 21.396 2.128  -1.619 -0.298 O13 UKT 12 
UKT H1  H1  H 0 1 N N N N N N 19.727 2.158 19.180 -1.495 0.450  -1.627 H1  UKT 13 
UKT H2  H2  H 0 1 N N N N N N 18.586 3.271 20.832 0.981  0.563  -1.310 H2  UKT 14 
UKT H3  H3  H 0 1 N N N N N N 16.040 0.787 19.615 -0.241 -2.835 -0.403 H3  UKT 15 
UKT H4  H4  H 0 1 N N N N N N 17.538 0.898 20.600 -0.127 -1.639 -1.717 H4  UKT 16 
UKT H5  H5  H 0 1 N N N N N N 18.258 0.430 18.323 -2.408 -1.681 -0.746 H5  UKT 17 
UKT H6  H6  H 0 1 N N N N N N 19.179 5.632 19.023 -1.340 2.865  0.121  H6  UKT 18 
UKT H7  H7  H 0 1 N N N N N N 17.681 4.117 18.060 -0.625 0.894  1.265  H7  UKT 19 
UKT H8  H8  H 0 1 N N N N N N 18.369 5.527 21.192 1.911  2.215  0.340  H8  UKT 20 
UKT H9  H9  H 0 1 N N N N N N 17.168 5.741 19.873 1.901  0.934  1.576  H9  UKT 21 
UKT H10 H10 H 0 1 N N N N N N 16.184 5.793 22.000 4.006  1.073  0.453  H10 UKT 22 
UKT H11 H11 H 0 1 N N N N N N 20.380 3.151 17.174 -3.645 0.471  -0.587 H11 UKT 23 
UKT H12 H12 H 0 1 N N N N N N 16.264 1.150 17.298 -1.768 -2.273 1.478  H12 UKT 24 
UKT H13 H13 H 0 1 N N N N N N 15.897 3.153 19.408 0.743  -1.194 1.175  H13 UKT 25 
UKT H14 H14 H 0 1 N N N N N N 15.771 3.453 21.733 2.215  -2.565 -0.115 H14 UKT 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 
UKT O11 C4  SING N N 1  
UKT O12 C5  SING N N 2  
UKT C4  C5  SING N N 3  
UKT C4  C3  SING N N 4  
UKT C5  C6  SING N N 5  
UKT C3  O10 SING N N 6  
UKT C3  C2  SING N N 7  
UKT C6  C7  SING N N 8  
UKT C7  C2  SING N N 9  
UKT C7  O13 SING N N 10 
UKT C2  C1  SING N N 11 
UKT C1  O8  SING N N 12 
UKT C4  H1  SING N N 13 
UKT C2  H2  SING N N 14 
UKT C6  H3  SING N N 15 
UKT C6  H4  SING N N 16 
UKT C5  H5  SING N N 17 
UKT O10 H6  SING N N 18 
UKT C3  H7  SING N N 19 
UKT C1  H8  SING N N 20 
UKT C1  H9  SING N N 21 
UKT O8  H10 SING N N 22 
UKT O11 H11 SING N N 23 
UKT O12 H12 SING N N 24 
UKT C7  H13 SING N N 25 
UKT O13 H14 SING N N 26 
# 
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 
UKT InChI            InChI                1.03  "InChI=1S/C7H14O5/c8-2-3-4(9)1-5(10)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7+/m0/s1" 
UKT InChIKey         InChI                1.03  RRGKETGQYFXIFR-CQOGJGKDSA-N                                                         
UKT SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]1O"                                       
UKT SMILES           CACTVS               3.385 "OC[CH]1[CH](O)C[CH](O)[CH](O)[CH]1O"                                               
UKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)O"                                     
UKT SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(C1O)O)O)CO)O"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           UKT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UKT 
_pdbx_chem_comp_synonyms.name         "(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKT "Create component" 2021-02-28 PDBE 
UKT "Initial release"  2021-04-28 RCSB 
UKT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UKT 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C6 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
