data_B0W # _chem_comp.id B0W _chem_comp.name "4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3 O7" _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 351.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0W _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 5OWY _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 B0W C11 C1 C 0 1 Y N N 35.408 25.199 32.527 -3.269 0.164 1.022 C11 B0W 1 B0W C10 C2 C 0 1 Y N N 35.848 25.798 33.718 -4.623 0.249 1.252 C10 B0W 2 B0W C9 C3 C 0 1 Y N N 37.207 26.116 33.902 -5.522 0.108 0.191 C9 B0W 3 B0W C12 C4 C 0 1 N N N 37.688 26.698 35.102 -6.974 0.199 0.438 C12 B0W 4 B0W O13 O1 O 0 1 N N N 38.924 26.838 35.316 -7.389 0.395 1.563 O13 B0W 5 B0W O14 O2 O 0 1 N N N 36.898 26.999 36.020 -7.841 0.063 -0.585 O14 B0W 6 B0W C8 C5 C 0 1 Y N N 38.100 25.820 32.872 -5.045 -0.118 -1.103 C8 B0W 7 B0W C7 C6 C 0 1 Y N N 37.670 25.226 31.684 -3.691 -0.202 -1.332 C7 B0W 8 B0W C6 C7 C 0 1 Y N N 36.312 24.913 31.480 -2.793 -0.056 -0.273 C6 B0W 9 B0W C4 C8 C 0 1 Y N N 35.902 24.313 30.339 -1.338 -0.146 -0.520 C4 B0W 10 B0W N5 N1 N 0 1 Y N N 34.625 24.036 29.986 -0.344 -0.024 0.414 N5 B0W 11 B0W N3 N2 N 0 1 Y N N 36.724 23.838 29.395 -0.753 -0.363 -1.677 N3 B0W 12 B0W N2 N3 N 0 1 Y N N 35.975 23.291 28.440 0.523 -0.377 -1.518 N2 B0W 13 B0W C1 C9 C 0 1 Y N N 34.706 23.410 28.805 0.820 -0.175 -0.262 C1 B0W 14 B0W "C1'" C10 C 0 1 N N S 33.554 22.880 27.947 2.205 -0.120 0.329 "C1'" B0W 15 B0W "O5'" O3 O 0 1 N N N 33.471 21.460 28.147 2.906 1.006 -0.203 "O5'" B0W 16 B0W "C5'" C11 C 0 1 N N R 32.329 20.914 27.452 4.229 1.167 0.312 "C5'" B0W 17 B0W "C6'" C12 C 0 1 N N N 32.176 19.470 27.824 4.868 2.414 -0.303 "C6'" B0W 18 B0W "O6'" O4 O 0 1 N N N 33.268 18.758 27.205 4.152 3.575 0.122 "O6'" B0W 19 B0W "C4'" C13 C 0 1 N N S 32.472 21.081 25.902 5.066 -0.064 -0.042 "C4'" B0W 20 B0W "O4'" O5 O 0 1 N N N 31.287 20.586 25.248 6.373 0.069 0.521 "O4'" B0W 21 B0W "C3'" C14 C 0 1 N N R 32.692 22.534 25.537 4.388 -1.314 0.527 "C3'" B0W 22 B0W "O3'" O6 O 0 1 N N N 33.055 22.578 24.135 5.124 -2.476 0.139 "O3'" B0W 23 B0W "C2'" C15 C 0 1 N N R 33.827 23.149 26.427 2.962 -1.403 -0.025 "C2'" B0W 24 B0W "O2'" O7 O 0 1 N N N 33.968 24.562 26.190 2.295 -2.526 0.555 "O2'" B0W 25 B0W H1 H1 H 0 1 N N N 34.363 24.953 32.410 -2.574 0.273 1.842 H1 B0W 26 B0W H2 H2 H 0 1 N N N 35.137 26.017 34.501 -4.991 0.423 2.253 H2 B0W 27 B0W H3 H3 H 0 1 N N N 37.389 27.302 36.774 -8.783 0.130 -0.374 H3 B0W 28 B0W H4 H4 H 0 1 N N N 39.147 26.055 32.996 -5.740 -0.227 -1.923 H4 B0W 29 B0W H5 H5 H 0 1 N N N 38.389 25.003 30.910 -3.323 -0.376 -2.332 H5 B0W 30 B0W H6 H6 H 0 1 N N N 33.795 24.253 30.500 -0.451 0.138 1.364 H6 B0W 31 B0W H7 H7 H 0 1 N N N 32.616 23.375 28.239 2.135 -0.026 1.412 H7 B0W 32 B0W H8 H8 H 0 1 N N N 31.423 21.453 27.764 4.185 1.278 1.396 H8 B0W 33 B0W H9 H9 H 0 1 N N N 31.215 19.084 27.454 5.906 2.487 0.021 H9 B0W 34 B0W H10 H10 H 0 1 N N N 32.221 19.354 28.917 4.831 2.342 -1.390 H10 B0W 35 B0W H11 H11 H 0 1 N N N 33.206 17.834 27.418 4.503 4.404 -0.231 H11 B0W 36 B0W H12 H12 H 0 1 N N N 33.346 20.499 25.575 5.144 -0.153 -1.125 H12 B0W 37 B0W H13 H13 H 0 1 N N N 31.154 19.675 25.480 6.959 -0.677 0.336 H13 B0W 38 B0W H14 H14 H 0 1 N N N 31.764 23.099 25.709 4.355 -1.249 1.614 H14 B0W 39 B0W H15 H15 H 0 1 N N N 33.201 23.480 23.873 4.750 -3.306 0.465 H15 B0W 40 B0W H16 H16 H 0 1 N N N 34.767 22.642 26.163 2.997 -1.519 -1.108 H16 B0W 41 B0W H17 H17 H 0 1 N N N 34.660 24.908 26.740 2.723 -3.374 0.375 H17 B0W 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 B0W "O3'" "C3'" SING N N 1 B0W "O4'" "C4'" SING N N 2 B0W "C3'" "C4'" SING N N 3 B0W "C3'" "C2'" SING N N 4 B0W "C4'" "C5'" SING N N 5 B0W "O2'" "C2'" SING N N 6 B0W "C2'" "C1'" SING N N 7 B0W "O6'" "C6'" SING N N 8 B0W "C5'" "C6'" SING N N 9 B0W "C5'" "O5'" SING N N 10 B0W "C1'" "O5'" SING N N 11 B0W "C1'" C1 SING N N 12 B0W N2 C1 DOUB Y N 13 B0W N2 N3 SING Y N 14 B0W C1 N5 SING Y N 15 B0W N3 C4 DOUB Y N 16 B0W N5 C4 SING Y N 17 B0W C4 C6 SING N N 18 B0W C6 C7 DOUB Y N 19 B0W C6 C11 SING Y N 20 B0W C7 C8 SING Y N 21 B0W C11 C10 DOUB Y N 22 B0W C8 C9 DOUB Y N 23 B0W C10 C9 SING Y N 24 B0W C9 C12 SING N N 25 B0W C12 O13 DOUB N N 26 B0W C12 O14 SING N N 27 B0W C11 H1 SING N N 28 B0W C10 H2 SING N N 29 B0W O14 H3 SING N N 30 B0W C8 H4 SING N N 31 B0W C7 H5 SING N N 32 B0W N5 H6 SING N N 33 B0W "C1'" H7 SING N N 34 B0W "C5'" H8 SING N N 35 B0W "C6'" H9 SING N N 36 B0W "C6'" H10 SING N N 37 B0W "O6'" H11 SING N N 38 B0W "C4'" H12 SING N N 39 B0W "O4'" H13 SING N N 40 B0W "C3'" H14 SING N N 41 B0W "O3'" H15 SING N N 42 B0W "C2'" H16 SING N N 43 B0W "O2'" H17 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 B0W InChI InChI 1.03 "InChI=1S/C15H17N3O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-16-13(17-18-14)6-1-3-7(4-2-6)15(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1" B0W InChIKey InChI 1.03 UYSDRGPJXJKBOO-RMPHRYRLSA-N B0W 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(O)=O" B0W SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O" B0W 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(=O)O" B0W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(=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 B0W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0W "Create component" 2017-09-05 EBI B0W "Initial release" 2018-02-28 RCSB #