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 #