data_B1K # _chem_comp.id B1K _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{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 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms JLH270 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 337.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B1K _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 5OX1 _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 B1K C1 C1 C 0 1 Y N N 34.697 23.500 28.886 0.493 -0.143 0.294 C1 B1K 1 B1K C4 C2 C 0 1 Y N N 35.807 24.357 30.500 -1.666 -0.219 0.451 C4 B1K 2 B1K C6 C3 C 0 1 Y N N 36.139 24.966 31.664 -3.101 -0.115 0.109 C6 B1K 3 B1K C7 C4 C 0 1 Y N N 37.451 25.411 31.896 -4.072 -0.451 1.054 C7 B1K 4 B1K N3 N1 N 0 1 Y N N 36.697 23.953 29.596 -1.157 -0.625 1.637 N3 B1K 5 B1K N2 N2 N 0 1 Y N N 35.995 23.404 28.582 0.240 -0.566 1.506 N2 B1K 6 B1K C13 C5 C 0 1 N N N 36.380 26.824 36.401 -8.045 -0.189 0.169 C13 B1K 7 B1K O12 O1 O 0 1 N N N 37.227 26.841 35.263 -7.108 0.178 -0.846 O12 B1K 8 B1K C9 C6 C 0 1 Y N N 36.813 26.215 34.112 -5.790 0.082 -0.532 C9 B1K 9 B1K C10 C7 C 0 1 Y N N 35.501 25.769 33.888 -4.826 0.423 -1.472 C10 B1K 10 B1K C11 C8 C 0 1 Y N N 35.182 25.139 32.677 -3.488 0.326 -1.157 C11 B1K 11 B1K C8 C9 C 0 1 Y N N 37.769 26.040 33.111 -5.408 -0.352 0.731 C8 B1K 12 B1K N5 N3 N 0 1 Y N N 34.552 24.103 30.073 -0.655 0.067 -0.344 N5 B1K 13 B1K "C1'" C10 C 0 1 N N S 33.576 22.986 28.010 1.867 0.078 -0.285 "C1'" B1K 14 B1K "O5'" O2 O 0 1 N N N 33.506 21.570 28.184 2.704 -1.035 0.038 "O5'" B1K 15 B1K "C5'" C11 C 0 1 N N R 32.375 21.010 27.497 4.029 -0.939 -0.488 "C5'" B1K 16 B1K "C6'" C12 C 0 1 N N N 32.218 19.549 27.882 4.821 -2.192 -0.106 "C6'" B1K 17 B1K "O6'" O3 O 0 1 N N N 33.287 18.798 27.279 4.243 -3.333 -0.743 "O6'" B1K 18 B1K "C4'" C13 C 0 1 N N S 32.527 21.189 25.944 4.719 0.298 0.093 "C4'" B1K 19 B1K "O4'" O4 O 0 1 N N N 31.322 20.694 25.284 6.024 0.427 -0.475 "O4'" B1K 20 B1K "C3'" C14 C 0 1 N N R 32.733 22.636 25.615 3.888 1.541 -0.243 "C3'" B1K 21 B1K "O3'" O5 O 0 1 N N N 33.067 22.739 24.203 4.486 2.691 0.358 "O3'" B1K 22 B1K "C2'" C15 C 0 1 N N R 33.872 23.237 26.494 2.470 1.356 0.304 "C2'" B1K 23 B1K "O2'" O6 O 0 1 N N N 34.047 24.638 26.228 1.665 2.477 -0.065 "O2'" B1K 24 B1K H1 H1 H 0 1 N N N 38.212 25.270 31.143 -3.776 -0.789 2.036 H1 B1K 25 B1K H2 H2 H 0 1 N N N 37.691 24.039 29.656 -1.656 -0.902 2.421 H2 B1K 26 B1K H3 H3 H 0 1 N N N 36.863 27.367 37.226 -7.904 0.449 1.041 H3 B1K 27 B1K H4 H4 H 0 1 N N N 35.424 27.308 36.154 -9.059 -0.066 -0.212 H4 B1K 28 B1K H5 H5 H 0 1 N N N 36.196 25.783 36.705 -7.886 -1.230 0.451 H5 B1K 29 B1K H6 H6 H 0 1 N N N 34.742 25.910 34.644 -5.127 0.764 -2.452 H6 B1K 30 B1K H7 H7 H 0 1 N N N 34.176 24.778 32.519 -2.740 0.592 -1.889 H7 B1K 31 B1K H8 H8 H 0 1 N N N 38.776 26.396 33.274 -6.160 -0.613 1.462 H8 B1K 32 B1K H9 H9 H 0 1 N N N 32.628 23.472 28.284 1.793 0.176 -1.368 H9 B1K 33 B1K H10 H10 H 0 1 N N N 31.464 21.545 27.804 3.984 -0.855 -1.574 H10 B1K 34 B1K H11 H11 H 0 1 N N N 31.250 19.172 27.520 5.856 -2.080 -0.430 H11 B1K 35 B1K H12 H12 H 0 1 N N N 32.265 19.447 28.976 4.791 -2.325 0.975 H12 B1K 36 B1K H13 H13 H 0 1 N N N 33.201 17.881 27.512 4.695 -4.165 -0.545 H13 B1K 37 B1K H14 H14 H 0 1 N N N 33.401 20.611 25.611 4.800 0.195 1.175 H14 B1K 38 B1K H15 H15 H 0 1 N N N 31.198 19.777 25.497 6.520 1.192 -0.151 H15 B1K 39 B1K H16 H16 H 0 1 N N N 31.805 23.190 25.821 3.848 1.671 -1.324 H16 B1K 40 B1K H17 H17 H 0 1 N N N 33.202 23.651 23.975 4.011 3.516 0.187 H17 B1K 41 B1K H18 H18 H 0 1 N N N 34.801 22.703 26.245 2.506 1.274 1.391 H18 B1K 42 B1K H19 H19 H 0 1 N N N 34.745 24.980 26.775 0.752 2.427 0.249 H19 B1K 43 # # 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 B1K "O3'" "C3'" SING N N 1 B1K "O4'" "C4'" SING N N 2 B1K "C3'" "C4'" SING N N 3 B1K "C3'" "C2'" SING N N 4 B1K "C4'" "C5'" SING N N 5 B1K "O2'" "C2'" SING N N 6 B1K "C2'" "C1'" SING N N 7 B1K "O6'" "C6'" SING N N 8 B1K "C5'" "C6'" SING N N 9 B1K "C5'" "O5'" SING N N 10 B1K "C1'" "O5'" SING N N 11 B1K "C1'" C1 SING N N 12 B1K N2 C1 DOUB Y N 13 B1K N2 N3 SING Y N 14 B1K C1 N5 SING Y N 15 B1K N3 C4 SING Y N 16 B1K N5 C4 DOUB Y N 17 B1K C4 C6 SING N N 18 B1K C6 C7 DOUB Y N 19 B1K C6 C11 SING Y N 20 B1K C7 C8 SING Y N 21 B1K C11 C10 DOUB Y N 22 B1K C8 C9 DOUB Y N 23 B1K C10 C9 SING Y N 24 B1K C9 O12 SING N N 25 B1K O12 C13 SING N N 26 B1K C7 H1 SING N N 27 B1K N3 H2 SING N N 28 B1K C13 H3 SING N N 29 B1K C13 H4 SING N N 30 B1K C13 H5 SING N N 31 B1K C10 H6 SING N N 32 B1K C11 H7 SING N N 33 B1K C8 H8 SING N N 34 B1K "C1'" H9 SING N N 35 B1K "C5'" H10 SING N N 36 B1K "C6'" H11 SING N N 37 B1K "C6'" H12 SING N N 38 B1K "O6'" H13 SING N N 39 B1K "C4'" H14 SING N N 40 B1K "O4'" H15 SING N N 41 B1K "C3'" H16 SING N N 42 B1K "O3'" H17 SING N N 43 B1K "C2'" H18 SING N N 44 B1K "O2'" H19 SING N N 45 # # 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 B1K InChI InChI 1.03 "InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1" B1K InChIKey InChI 1.03 YPWXLHANNFWVLG-UJPOAAIJSA-N B1K SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2[nH]nc(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" B1K SMILES CACTVS 3.385 "COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O" B1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" B1K SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id B1K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{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 B1K "Create component" 2017-09-05 EBI B1K "Initial release" 2018-02-28 RCSB B1K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B1K _pdbx_chem_comp_synonyms.name JLH270 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##