data_B0Z # _chem_comp.id B0Z _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-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 H16 F3 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2018-02-23 _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 375.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0Z _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 5OWZ _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 B0Z C1 C1 C 0 1 Y N N 34.705 23.497 28.814 1.288 0.185 0.282 C1 B0Z 1 B0Z C4 C2 C 0 1 Y N N 35.861 24.342 30.414 -0.870 0.162 0.565 C4 B0Z 2 B0Z C6 C3 C 0 1 Y N N 36.203 24.985 31.681 -2.330 0.082 0.338 C6 B0Z 3 B0Z C11 C4 C 0 1 Y N N 35.230 25.182 32.654 -2.827 -0.139 -0.947 C11 B0Z 4 B0Z F13 F1 F 0 1 N N N 38.207 26.324 35.949 -7.049 1.128 -0.595 F13 B0Z 5 B0Z C12 C5 C 0 1 N N N 37.217 26.841 35.388 -6.548 -0.150 -0.320 C12 B0Z 6 B0Z F14 F2 F 0 1 N N N 37.560 28.052 35.151 -7.171 -0.658 0.825 F14 B0Z 7 B0Z F15 F3 F 0 1 N N N 36.252 26.832 36.246 -6.805 -0.994 -1.405 F15 B0Z 8 B0Z C9 C6 C 0 1 Y N N 36.851 26.161 34.100 -5.062 -0.068 -0.088 C9 B0Z 9 B0Z C8 C7 C 0 1 Y N N 37.819 25.994 33.135 -4.574 0.146 1.189 C8 B0Z 10 B0Z C7 C8 C 0 1 Y N N 37.510 25.379 31.933 -3.214 0.222 1.407 C7 B0Z 11 B0Z C10 C9 C 0 1 Y N N 35.545 25.780 33.863 -4.190 -0.213 -1.153 C10 B0Z 12 B0Z N5 N1 N 0 1 Y N N 34.568 24.080 30.021 0.110 0.044 -0.383 N5 B0Z 13 B0Z N3 N2 N 0 1 Y N N 36.754 23.973 29.522 -0.268 0.361 1.716 N3 B0Z 14 B0Z N2 N3 N 0 1 Y N N 36.014 23.422 28.516 1.006 0.373 1.543 N2 B0Z 15 B0Z "C1'" C10 C 0 1 N N S 33.613 22.976 27.937 2.667 0.127 -0.324 "C1'" B0Z 16 B0Z "C2'" C11 C 0 1 N N R 33.895 23.227 26.449 3.435 1.403 0.031 "C2'" B0Z 17 B0Z "O2'" O1 O 0 1 N N N 34.027 24.632 26.204 2.767 2.534 -0.531 "O2'" B0Z 18 B0Z "O5'" O2 O 0 1 N N N 33.506 21.572 28.176 3.367 -1.008 0.191 "O5'" B0Z 19 B0Z "C5'" C12 C 0 1 N N R 32.368 21.008 27.505 4.683 -1.172 -0.341 "C5'" B0Z 20 B0Z "C6'" C13 C 0 1 N N N 32.279 19.578 27.934 5.322 -2.427 0.257 "C6'" B0Z 21 B0Z "O6'" O3 O 0 1 N N N 33.284 18.795 27.294 4.595 -3.581 -0.169 "O6'" B0Z 22 B0Z "C4'" C14 C 0 1 N N S 32.534 21.171 25.955 5.532 0.052 0.013 "C4'" B0Z 23 B0Z "O4'" O4 O 0 1 N N N 31.361 20.636 25.296 6.831 -0.085 -0.565 "O4'" B0Z 24 B0Z "C3'" C15 C 0 1 N N R 32.776 22.621 25.583 4.854 1.310 -0.537 "C3'" B0Z 25 B0Z "O3'" O5 O 0 1 N N N 33.099 22.721 24.181 5.601 2.464 -0.148 "O3'" B0Z 26 B0Z H1 H1 H 0 1 N N N 34.215 24.865 32.465 -2.148 -0.252 -1.779 H1 B0Z 27 B0Z H2 H2 H 0 1 N N N 38.824 26.344 33.316 -5.260 0.254 2.016 H2 B0Z 28 B0Z H3 H3 H 0 1 N N N 38.281 25.207 31.197 -2.835 0.389 2.405 H3 B0Z 29 B0Z H4 H4 H 0 1 N N N 34.781 25.946 34.608 -4.576 -0.384 -2.146 H4 B0Z 30 B0Z H5 H5 H 0 1 N N N 33.722 24.277 30.517 -0.011 -0.108 -1.334 H5 B0Z 31 B0Z H6 H6 H 0 1 N N N 32.670 23.475 28.203 2.584 0.042 -1.408 H6 B0Z 32 B0Z H7 H7 H 0 1 N N N 34.837 22.721 26.190 3.483 1.509 1.115 H7 B0Z 33 B0Z H8 H8 H 0 1 N N N 34.722 24.985 26.748 3.200 3.379 -0.345 H8 B0Z 34 B0Z H9 H9 H 0 1 N N N 31.452 21.535 27.811 4.627 -1.274 -1.425 H9 B0Z 35 B0Z H10 H10 H 0 1 N N N 31.288 19.182 27.666 6.356 -2.504 -0.079 H10 B0Z 36 B0Z H11 H11 H 0 1 N N N 32.415 19.519 29.024 5.298 -2.364 1.345 H11 B0Z 37 B0Z H12 H12 H 0 1 N N N 33.211 17.892 27.579 4.945 -4.415 0.173 H12 B0Z 38 B0Z H13 H13 H 0 1 N N N 33.415 20.587 25.652 5.622 0.131 1.097 H13 B0Z 39 B0Z H14 H14 H 0 1 N N N 31.240 19.729 25.551 7.424 0.657 -0.381 H14 B0Z 40 B0Z H15 H15 H 0 1 N N N 31.852 23.185 25.781 4.808 1.254 -1.625 H15 B0Z 41 B0Z H16 H16 H 0 1 N N N 33.249 23.631 23.954 5.228 3.299 -0.463 H16 B0Z 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 B0Z "O3'" "C3'" SING N N 1 B0Z "O4'" "C4'" SING N N 2 B0Z "C3'" "C4'" SING N N 3 B0Z "C3'" "C2'" SING N N 4 B0Z "C4'" "C5'" SING N N 5 B0Z "O2'" "C2'" SING N N 6 B0Z "C2'" "C1'" SING N N 7 B0Z "O6'" "C6'" SING N N 8 B0Z "C5'" "C6'" SING N N 9 B0Z "C5'" "O5'" SING N N 10 B0Z "C1'" "O5'" SING N N 11 B0Z "C1'" C1 SING N N 12 B0Z N2 C1 DOUB Y N 13 B0Z N2 N3 SING Y N 14 B0Z C1 N5 SING Y N 15 B0Z N3 C4 DOUB Y N 16 B0Z N5 C4 SING Y N 17 B0Z C4 C6 SING N N 18 B0Z C6 C7 DOUB Y N 19 B0Z C6 C11 SING Y N 20 B0Z C7 C8 SING Y N 21 B0Z C11 C10 DOUB Y N 22 B0Z C8 C9 DOUB Y N 23 B0Z C10 C9 SING Y N 24 B0Z C9 C12 SING N N 25 B0Z F14 C12 SING N N 26 B0Z C12 F13 SING N N 27 B0Z C12 F15 SING N N 28 B0Z C11 H1 SING N N 29 B0Z C8 H2 SING N N 30 B0Z C7 H3 SING N N 31 B0Z C10 H4 SING N N 32 B0Z N5 H5 SING N N 33 B0Z "C1'" H6 SING N N 34 B0Z "C2'" H7 SING N N 35 B0Z "O2'" H8 SING N N 36 B0Z "C5'" H9 SING N N 37 B0Z "C6'" H10 SING N N 38 B0Z "C6'" H11 SING N N 39 B0Z "O6'" H12 SING N N 40 B0Z "C4'" H13 SING N N 41 B0Z "O4'" H14 SING N N 42 B0Z "C3'" H15 SING N N 43 B0Z "O3'" H16 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 B0Z InChI InChI 1.03 "InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1" B0Z InChIKey InChI 1.03 DRGPMAPBLAZFLD-RMPHRYRLSA-N B0Z SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F" B0Z SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F" B0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F" B0Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F" # 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 B0Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-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 B0Z "Create component" 2017-09-05 EBI B0Z "Initial release" 2018-02-28 RCSB #