data_RT6
# 
_chem_comp.id                                    RT6 
_chem_comp.name                                  "(1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H33 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-02 
_chem_comp.pdbx_modified_date                    2022-10-14 
_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                        419.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RT6 
_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        7UVD 
_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.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 
RT6 C02 C1  C 0 1 N N S 26.187 -25.690 343.161 1.727  -1.667 1.675  C02 RT6 1  
RT6 C03 C2  C 0 1 N N R 25.338 -25.866 344.438 0.557  -1.806 0.693  C03 RT6 2  
RT6 C05 C3  C 0 1 N N R 24.875 -24.344 345.091 -0.381 -0.613 0.887  C05 RT6 3  
RT6 C07 C4  C 0 1 N N S 24.095 -24.717 347.361 -2.571 -1.249 0.147  C07 RT6 4  
RT6 C08 C5  C 0 1 N N R 22.717 -24.930 348.160 -3.352 -1.522 -1.141 C08 RT6 5  
RT6 C10 C6  C 0 1 N N S 21.924 -23.581 348.335 -3.699 -0.189 -1.811 C10 RT6 6  
RT6 C12 C7  C 0 1 N N S 22.824 -22.433 348.963 -4.490 0.675  -0.824 C12 RT6 7  
RT6 C14 C8  C 0 1 N N R 24.184 -22.325 348.088 -3.665 0.863  0.452  C14 RT6 8  
RT6 C15 C9  C 0 1 N N N 25.134 -21.208 348.748 -4.473 1.675  1.467  C15 RT6 9  
RT6 C18 C10 C 0 1 N N N 24.543 -23.330 343.953 0.401  0.667  0.874  C18 RT6 10 
RT6 C19 C11 C 0 1 N N N 25.054 -21.872 344.454 -0.352 1.954  0.655  C19 RT6 11 
RT6 C21 C12 C 0 1 N N N 24.305 -23.805 342.719 1.683  0.735  1.040  C21 RT6 12 
RT6 C22 C13 C 0 1 N N S 25.315 -24.834 342.022 2.567  -0.458 1.258  C22 RT6 13 
RT6 C24 C14 C 0 1 N N N 23.157 -26.075 341.061 4.496  0.050  -0.115 C24 RT6 14 
RT6 C25 C15 C 0 1 N N N 22.255 -25.083 340.205 5.505  -0.671 -1.012 C25 RT6 15 
RT6 C26 C16 C 0 1 N N N 21.165 -25.639 339.196 6.769  0.181  -1.145 C26 RT6 16 
RT6 C27 C17 C 0 1 N N N 21.026 -27.190 338.996 6.410  1.533  -1.765 C27 RT6 17 
RT6 C28 C18 C 0 1 N N N 21.556 -27.995 340.206 5.401  2.253  -0.868 C28 RT6 18 
RT6 C29 C19 C 0 1 N N N 23.014 -27.571 340.601 4.137  1.402  -0.735 C29 RT6 19 
RT6 N23 N1  N 0 1 N N N 24.621 -25.660 340.912 3.283  -0.768 0.012  N23 RT6 20 
RT6 O01 O1  O 0 1 N N N 26.624 -27.011 342.847 2.532  -2.848 1.634  O01 RT6 21 
RT6 O04 O2  O 0 1 N N N 26.159 -26.648 345.283 -0.149 -3.020 0.957  O04 RT6 22 
RT6 O06 O3  O 0 1 N N N 23.784 -24.496 345.999 -1.343 -0.591 -0.170 O06 RT6 23 
RT6 O09 O4  O 0 1 N N N 21.909 -25.854 347.495 -2.552 -2.308 -2.027 O09 RT6 24 
RT6 O11 O5  O 0 1 N N N 20.749 -23.810 349.080 -4.491 -0.431 -2.975 O11 RT6 25 
RT6 O13 O6  O 0 1 N N N 22.111 -21.205 349.030 -4.757 1.949  -1.412 O13 RT6 26 
RT6 O16 O7  O 0 1 N N N 25.256 -21.389 350.150 -3.671 1.925  2.623  O16 RT6 27 
RT6 O17 O8  O 0 1 N N N 24.843 -23.612 347.916 -3.350 -0.416 1.007  O17 RT6 28 
RT6 O20 O9  O 0 1 N N N 26.439 -22.009 344.620 0.545  3.059  0.786  O20 RT6 29 
RT6 H1  H1  H 0 1 N N N 27.058 -25.069 343.418 1.344  -1.516 2.684  H1  RT6 30 
RT6 H2  H2  H 0 1 N N N 24.412 -26.403 344.183 0.935  -1.817 -0.329 H2  RT6 31 
RT6 H4  H4  H 0 1 N N N 25.754 -23.965 345.633 -0.899 -0.711 1.841  H4  RT6 32 
RT6 H6  H6  H 0 1 N N N 24.681 -25.642 347.464 -2.358 -2.193 0.650  H6  RT6 33 
RT6 H7  H7  H 0 1 N N N 22.972 -25.302 349.163 -4.269 -2.061 -0.904 H7  RT6 34 
RT6 H8  H8  H 0 1 N N N 21.644 -23.244 347.326 -2.781 0.327  -2.093 H8  RT6 35 
RT6 H9  H9  H 0 1 N N N 23.112 -22.752 349.976 -5.431 0.181  -0.580 H9  RT6 36 
RT6 H10 H10 H 0 1 N N N 23.891 -21.947 347.097 -2.743 1.393  0.214  H10 RT6 37 
RT6 H11 H11 H 0 1 N N N 26.133 -21.273 348.291 -4.771 2.623  1.019  H11 RT6 38 
RT6 H12 H12 H 0 1 N N N 24.706 -20.214 348.552 -5.362 1.114  1.755  H12 RT6 39 
RT6 H14 H14 H 0 1 N N N 24.829 -21.104 343.700 -0.787 1.955  -0.344 H14 RT6 40 
RT6 H15 H15 H 0 1 N N N 24.576 -21.601 345.407 -1.146 2.041  1.397  H15 RT6 41 
RT6 H16 H16 H 0 1 N N N 23.419 -23.488 342.189 2.146  1.711  1.020  H16 RT6 42 
RT6 H18 H18 H 0 1 N N N 26.062 -24.209 341.511 3.291  -0.233 2.041  H18 RT6 43 
RT6 H19 H19 H 0 1 N N N 22.860 -25.997 342.117 4.934  0.207  0.871  H19 RT6 44 
RT6 H20 H20 H 0 1 N N N 21.720 -24.446 340.925 5.760  -1.634 -0.571 H20 RT6 45 
RT6 H21 H21 H 0 1 N N N 20.188 -25.271 339.543 7.206  0.338  -0.159 H21 RT6 46 
RT6 H22 H22 H 0 1 N N N 19.963 -27.433 338.850 7.310  2.140  -1.860 H22 RT6 47 
RT6 H23 H23 H 0 1 N N N 21.595 -27.482 338.101 5.972  1.376  -2.751 H23 RT6 48 
RT6 H24 H24 H 0 1 N N N 20.891 -27.823 341.065 5.839  2.411  0.118  H24 RT6 49 
RT6 H25 H25 H 0 1 N N N 21.555 -29.065 339.949 5.146  3.217  -1.310 H25 RT6 50 
RT6 H26 H26 H 0 1 N N N 23.665 -27.725 339.728 3.700  1.245  -1.721 H26 RT6 51 
RT6 H27 H27 H 0 1 N N N 23.348 -28.217 341.426 3.419  1.915  -0.096 H27 RT6 52 
RT6 H28 H28 H 0 1 N N N 24.683 -25.121 340.072 3.501  -1.751 -0.043 H28 RT6 53 
RT6 H30 H30 H 0 1 N N N 27.160 -26.990 342.063 2.056  -3.656 1.872  H30 RT6 54 
RT6 H31 H31 H 0 1 N N N 25.709 -26.807 346.104 0.391  -3.817 0.869  H31 RT6 55 
RT6 H32 H32 H 0 1 N N N 21.099 -25.971 347.977 -2.290 -3.165 -1.665 H32 RT6 56 
RT6 H33 H33 H 0 1 N N N 20.274 -22.993 349.183 -4.054 -0.979 -3.641 H33 RT6 57 
RT6 H34 H34 H 0 1 N N N 22.668 -20.535 349.408 -5.273 1.905  -2.229 H34 RT6 58 
RT6 H35 H35 H 0 1 N N N 25.822 -20.715 350.509 -4.093 2.498  3.277  H35 RT6 59 
RT6 H36 H36 H 0 1 N N N 26.806 -21.184 344.915 0.108  3.922  0.789  H36 RT6 60 
RT6 H3  H3  H 0 1 N N N 22.945 -24.465 339.611 5.067  -0.828 -1.998 H3  RT6 61 
RT6 H5  H5  H 0 1 N N N 21.390 -25.207 338.210 7.487  -0.333 -1.784 H5  RT6 62 
# 
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 
RT6 C02 C03 SING N N 1  
RT6 C02 C22 SING N N 2  
RT6 C02 O01 SING N N 3  
RT6 C03 O04 SING N N 4  
RT6 C05 C18 SING N N 5  
RT6 C05 O06 SING N N 6  
RT6 C07 C08 SING N N 7  
RT6 C07 O06 SING N N 8  
RT6 C07 O17 SING N N 9  
RT6 C08 C10 SING N N 10 
RT6 C08 O09 SING N N 11 
RT6 C10 C12 SING N N 12 
RT6 C10 O11 SING N N 13 
RT6 C12 C14 SING N N 14 
RT6 C12 O13 SING N N 15 
RT6 C14 C15 SING N N 16 
RT6 C14 O17 SING N N 17 
RT6 C15 O16 SING N N 18 
RT6 C18 C19 SING N N 19 
RT6 C18 C21 DOUB N N 20 
RT6 C19 O20 SING N N 21 
RT6 C21 C22 SING N N 22 
RT6 C22 N23 SING N N 23 
RT6 C24 C25 SING N N 24 
RT6 C24 C29 SING N N 25 
RT6 C24 N23 SING N N 26 
RT6 C25 C26 SING N N 27 
RT6 C26 C27 SING N N 28 
RT6 C27 C28 SING N N 29 
RT6 C28 C29 SING N N 30 
RT6 C02 H1  SING N N 31 
RT6 C03 H2  SING N N 32 
RT6 C05 H4  SING N N 33 
RT6 C07 H6  SING N N 34 
RT6 C08 H7  SING N N 35 
RT6 C10 H8  SING N N 36 
RT6 C12 H9  SING N N 37 
RT6 C14 H10 SING N N 38 
RT6 C15 H11 SING N N 39 
RT6 C15 H12 SING N N 40 
RT6 C19 H14 SING N N 41 
RT6 C19 H15 SING N N 42 
RT6 C21 H16 SING N N 43 
RT6 C22 H18 SING N N 44 
RT6 C24 H19 SING N N 45 
RT6 C25 H20 SING N N 46 
RT6 C26 H21 SING N N 47 
RT6 C27 H22 SING N N 48 
RT6 C27 H23 SING N N 49 
RT6 C28 H24 SING N N 50 
RT6 C28 H25 SING N N 51 
RT6 C29 H26 SING N N 52 
RT6 C29 H27 SING N N 53 
RT6 N23 H28 SING N N 54 
RT6 O01 H30 SING N N 55 
RT6 O04 H31 SING N N 56 
RT6 O09 H32 SING N N 57 
RT6 O11 H33 SING N N 58 
RT6 O13 H34 SING N N 59 
RT6 O16 H35 SING N N 60 
RT6 O20 H36 SING N N 61 
RT6 C03 C05 SING N N 62 
RT6 C25 H3  SING N N 63 
RT6 C26 H5  SING N N 64 
# 
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 
RT6 SMILES           ACDLabs              12.01 "OCC1=CC(NC2CCCCC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O"                                                                                                                         
RT6 InChI            InChI                1.03  "InChI=1S/C19H33NO9/c21-7-9-6-11(20-10-4-2-1-3-5-10)13(23)16(26)18(9)29-19-17(27)15(25)14(24)12(8-22)28-19/h6,10-27H,1-5,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1" 
RT6 InChIKey         InChI                1.03  YAIDDCWZVAZCDT-DXAFFUQDSA-N                                                                                                                                                
RT6 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](NC3CCCCC3)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O"                                                                                 
RT6 SMILES           CACTVS               3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](NC3CCCCC3)C=C2CO)[CH](O)[CH](O)[CH]1O"                                                                                              
RT6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)N[C@H]2C=C(C(C([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO"                                                                                      
RT6 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)NC2C=C(C(C(C2O)O)OC3C(C(C(C(O3)CO)O)O)O)CO"                                                                                                                     
# 
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 
RT6 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside"                                                       
RT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(4~{S},5~{S})-4-(cyclohexylamino)-2-(hydroxymethyl)-5,6-bis(oxidanyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RT6 "Create component" 2022-05-02 RCSB 
RT6 "Initial release"  2022-10-19 RCSB 
# 
