data_KS2
# 
_chem_comp.id                                    KS2 
_chem_comp.name                                  "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-19 
_chem_comp.pdbx_modified_date                    2017-06-09 
_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                        321.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KS2 
_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        5LRD 
_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 
KS2 "O3'" O1  O 0 1 N N N 33.084 22.707 24.202 -4.382 2.513  0.023  "O3'" KS2 1  
KS2 "C3'" C1  C 0 1 N N R 32.749 22.641 25.601 -3.670 1.352  0.455  "C3'" KS2 2  
KS2 "C4'" C2  C 0 1 N N S 32.513 21.195 25.995 -4.352 0.097  -0.099 "C4'" KS2 3  
KS2 "O4'" O2  O 0 1 N N N 31.346 20.712 25.319 -5.672 -0.007 0.438  "O4'" KS2 4  
KS2 "C2'" C3  C 0 1 N N R 33.868 23.243 26.477 -2.231 1.410  -0.065 "C2'" KS2 5  
KS2 "O2'" O3  O 0 1 N N N 34.052 24.640 26.193 -1.563 2.538  0.503  "O2'" KS2 6  
KS2 "C1'" C4  C 0 1 N N S 33.587 23.004 27.963 -1.499 0.126  0.336  "C1'" KS2 7  
KS2 "O5'" O4  O 0 1 N N N 33.526 21.590 28.206 -2.202 -1.004 -0.185 "O5'" KS2 8  
KS2 "C5'" C5  C 0 1 N N R 32.396 20.991 27.525 -3.538 -1.136 0.304  "C5'" KS2 9  
KS2 "C6'" C6  C 0 1 N N N 32.289 19.526 27.926 -4.179 -2.389 -0.296 "C6'" KS2 10 
KS2 "O6'" O5  O 0 1 N N N 33.300 18.728 27.313 -3.489 -3.549 0.174  "O6'" KS2 11 
KS2 C1    C7  C 0 1 Y N N 34.687 23.497 28.820 -0.100 0.150  -0.223 C1    KS2 12 
KS2 N5    N1  N 0 1 Y N N 34.592 24.065 30.026 1.053  0.000  0.485  N5    KS2 13 
KS2 C4    C8  C 0 1 Y N N 35.866 24.297 30.465 2.066  0.090  -0.430 C4    KS2 14 
KS2 N3    N2  N 0 1 Y N N 36.749 23.888 29.548 1.508  0.282  -1.604 N3    KS2 15 
KS2 N2    N3  N 0 1 Y N N 35.992 23.383 28.489 0.229  0.311  -1.477 N2    KS2 16 
KS2 C6    C9  C 0 1 Y N N 36.244 24.945 31.731 3.516  -0.010 -0.151 C6    KS2 17 
KS2 C11   C10 C 0 1 Y N N 35.261 25.175 32.684 3.965  -0.221 1.153  C11   KS2 18 
KS2 C10   C11 C 0 1 Y N N 35.587 25.793 33.888 5.318  -0.314 1.407  C10   KS2 19 
KS2 C9    C12 C 0 1 Y N N 36.905 26.165 34.104 6.228  -0.197 0.372  C9    KS2 20 
KS2 C12   C13 C 0 1 N N N 37.249 26.842 35.416 7.705  -0.298 0.656  C12   KS2 21 
KS2 C8    C14 C 0 1 Y N N 37.899 25.928 33.147 5.789  0.013  -0.923 C8    KS2 22 
KS2 C7    C15 C 0 1 Y N N 37.585 25.303 31.954 4.439  0.102  -1.191 C7    KS2 23 
KS2 H1    H1  H 0 1 N N N 33.232 23.612 23.954 -4.005 3.345  0.338  H1    KS2 24 
KS2 H2    H2  H 0 1 N N N 31.825 23.209 25.786 -3.664 1.312  1.545  H2    KS2 25 
KS2 H3    H3  H 0 1 N N N 33.382 20.613 25.655 -4.403 0.160  -1.186 H3    KS2 26 
KS2 H4    H4  H 0 1 N N N 31.191 19.806 25.561 -6.243 0.745  0.226  H4    KS2 27 
KS2 H5    H5  H 0 1 N N N 34.798 22.710 26.229 -2.240 1.500  -1.151 H5    KS2 28 
KS2 H6    H6  H 0 1 N N N 34.744 24.987 26.743 -1.976 3.386  0.294  H6    KS2 29 
KS2 H7    H7  H 0 1 N N N 32.641 23.491 28.241 -1.455 0.057  1.423  H7    KS2 30 
KS2 H8    H8  H 0 1 N N N 31.477 21.497 27.856 -3.521 -1.222 1.390  H8    KS2 31 
KS2 H9    H9  H 0 1 N N N 31.303 19.146 27.621 -5.226 -2.442 0.005  H9    KS2 32 
KS2 H10   H10 H 0 1 N N N 32.390 19.449 29.019 -4.116 -2.344 -1.384 H10   KS2 33 
KS2 H11   H11 H 0 1 N N N 33.200 17.824 27.587 -3.843 -4.382 -0.168 H11   KS2 34 
KS2 H12   H12 H 0 1 N N N 33.747 24.280 30.516 1.138  -0.141 1.441  H12   KS2 35 
KS2 H13   H13 H 0 1 N N N 34.242 24.874 32.491 3.255  -0.312 1.962  H13   KS2 36 
KS2 H14   H14 H 0 1 N N N 34.831 25.978 34.636 5.667  -0.478 2.416  H14   KS2 37 
KS2 H15   H15 H 0 1 N N N 37.141 27.931 35.306 8.020  -1.339 0.574  H15   KS2 38 
KS2 H16   H16 H 0 1 N N N 36.569 26.484 36.203 8.256  0.306  -0.064 H16   KS2 39 
KS2 H17   H17 H 0 1 N N N 38.287 26.602 35.691 7.906  0.064  1.665  H17   KS2 40 
KS2 H18   H18 H 0 1 N N N 38.916 26.235 33.341 6.505  0.103  -1.727 H18   KS2 41 
KS2 H19   H19 H 0 1 N N N 38.346 25.096 31.216 4.097  0.262  -2.203 H19   KS2 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 
KS2 "O3'" "C3'" SING N N 1  
KS2 "O4'" "C4'" SING N N 2  
KS2 "C3'" "C4'" SING N N 3  
KS2 "C3'" "C2'" SING N N 4  
KS2 "C4'" "C5'" SING N N 5  
KS2 "O2'" "C2'" SING N N 6  
KS2 "C2'" "C1'" SING N N 7  
KS2 "O6'" "C6'" SING N N 8  
KS2 "C5'" "C6'" SING N N 9  
KS2 "C5'" "O5'" SING N N 10 
KS2 "C1'" "O5'" SING N N 11 
KS2 "C1'" C1    SING N N 12 
KS2 N2    C1    DOUB Y N 13 
KS2 N2    N3    SING Y N 14 
KS2 C1    N5    SING Y N 15 
KS2 N3    C4    DOUB Y N 16 
KS2 N5    C4    SING Y N 17 
KS2 C4    C6    SING N N 18 
KS2 C6    C7    DOUB Y N 19 
KS2 C6    C11   SING Y N 20 
KS2 C7    C8    SING Y N 21 
KS2 C11   C10   DOUB Y N 22 
KS2 C8    C9    DOUB Y N 23 
KS2 C10   C9    SING Y N 24 
KS2 C9    C12   SING N N 25 
KS2 "O3'" H1    SING N N 26 
KS2 "C3'" H2    SING N N 27 
KS2 "C4'" H3    SING N N 28 
KS2 "O4'" H4    SING N N 29 
KS2 "C2'" H5    SING N N 30 
KS2 "O2'" H6    SING N N 31 
KS2 "C1'" H7    SING N N 32 
KS2 "C5'" H8    SING N N 33 
KS2 "C6'" H9    SING N N 34 
KS2 "C6'" H10   SING N N 35 
KS2 "O6'" H11   SING N N 36 
KS2 N5    H12   SING N N 37 
KS2 C11   H13   SING N N 38 
KS2 C10   H14   SING N N 39 
KS2 C12   H15   SING N N 40 
KS2 C12   H16   SING N N 41 
KS2 C12   H17   SING N N 42 
KS2 C8    H18   SING N N 43 
KS2 C7    H19   SING N N 44 
# 
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 
KS2 InChI            InChI                1.03  "InChI=1S/C15H19N3O5/c1-7-2-4-8(5-3-7)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)23-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1" 
KS2 InChIKey         InChI                1.03  YAGKTBWCGRXONX-UJPOAAIJSA-N                                                                                                                                
KS2 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O"                                                                                         
KS2 SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O"                                                                                                
KS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"                                                                                       
KS2 SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)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 
KS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]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 
KS2 "Create component" 2016-08-19 EBI  
KS2 "Initial release"  2017-06-14 RCSB 
# 
