data_B1H # _chem_comp.id B1H _chem_comp.name "(1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H17 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl ]-oxidanyl-oxidanylidene-azanium ; _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2020-07-17 _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 353.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B1H _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 5OX0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B1H _pdbx_chem_comp_synonyms.name ;[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl ]-oxidanyl-oxidanylidene-azanium ; _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 B1H C1A C1 C 0 1 Y N N 34.749 23.485 28.883 0.943 -0.220 1.292 C1A B1H 1 B1H C4A C4 C 0 1 Y N N 35.916 24.300 30.517 -1.217 -0.122 1.173 C4A B1H 2 B1H C6A C6 C 0 1 Y N N 36.134 24.940 31.846 -2.578 -0.032 0.597 C6A B1H 3 B1H N2 N2 N 0 1 Y N N 36.058 23.388 28.567 0.470 -0.271 2.551 N2 B1H 4 B1H C8 C8 C 0 1 Y N N 37.671 25.965 33.384 -4.948 0.052 0.915 C8 B1H 5 B1H N3 N3 N 0 1 Y N N 36.812 23.921 29.615 -0.930 -0.206 2.455 N3 B1H 6 B1H C9 C9 C 0 1 Y N N 36.649 26.115 34.322 -5.121 0.137 -0.479 C9 B1H 7 B1H C7 C7 C 0 1 Y N N 37.422 25.370 32.154 -3.693 -0.031 1.441 C7 B1H 8 B1H O13 O13 O 0 1 N N N 38.205 26.966 35.952 -6.502 0.287 -2.208 O13 B1H 9 B1H N12 N12 N 1 1 N N N 36.907 26.725 35.574 -6.355 0.213 -1.001 N12 B1H 10 B1H O14 O14 O 0 1 N N N 35.882 27.094 36.421 -7.328 0.209 -0.268 O14 B1H 11 B1H C10 C10 C 0 1 Y N N 35.366 25.690 34.017 -3.995 0.142 -1.324 C10 B1H 12 B1H C11 C11 C 0 1 Y N N 35.113 25.086 32.788 -2.744 0.058 -0.789 C11 B1H 13 B1H N5 N5 N 0 1 Y N N 34.649 24.057 30.092 -0.072 -0.132 0.475 N5 B1H 14 B1H C1 "C1'" C 0 1 N N S 33.634 23.013 28.043 2.396 -0.254 0.893 C1 B1H 15 B1H O5 "O5'" O 0 1 N N N 33.530 21.597 28.238 2.754 0.992 0.291 O5 B1H 16 B1H C2 "C2'" C 0 1 N N R 33.913 23.269 26.547 2.624 -1.388 -0.110 C2 B1H 17 B1H O2 "O2'" O 0 1 N N N 34.069 24.671 26.290 2.320 -2.640 0.508 O2 B1H 18 B1H C3 "C3'" C 0 1 N N R 32.788 22.715 25.666 4.090 -1.378 -0.555 C3 B1H 19 B1H O3 "O3'" O 0 1 N N N 33.156 22.787 24.276 4.295 -2.386 -1.547 O3 B1H 20 B1H C4 "C4'" C 0 1 N N S 32.529 21.260 26.006 4.423 -0.004 -1.146 C4 B1H 21 B1H O4 "O4'" O 0 1 N N N 31.332 20.778 25.357 5.807 0.041 -1.499 O4 B1H 22 B1H C5 "C5'" C 0 1 N N R 32.412 21.047 27.534 4.125 1.077 -0.103 C5 B1H 23 B1H C6 "C6'" C 0 1 N N N 32.282 19.583 27.897 4.398 2.456 -0.706 C6 B1H 24 B1H O6 "O6'" O 0 1 N N N 33.307 18.770 27.330 4.233 3.457 0.301 O6 B1H 25 B1H H1A H1 H 0 1 N N N 36.427 22.999 27.723 0.993 -0.338 3.365 H1A B1H 26 B1H H2A H2 H 0 1 N N N 38.666 26.315 33.617 -5.809 0.048 1.568 H2A B1H 27 B1H H3A H3 H 0 1 N N N 38.223 25.242 31.441 -3.559 -0.096 2.510 H3A B1H 28 B1H H4A H4 H 0 1 N N N 34.566 25.827 34.729 -4.122 0.206 -2.394 H4A B1H 29 B1H H5A H5 H 0 1 N N N 34.120 24.728 32.561 -1.880 0.062 -1.436 H5A B1H 30 B1H H1 H6 H 0 1 N N N 32.700 23.518 28.331 3.012 -0.421 1.777 H1 B1H 31 B1H H2 H7 H 0 1 N N N 34.843 22.745 26.282 1.979 -1.243 -0.976 H2 B1H 32 B1H HO2 H8 H 0 1 N Y N 34.766 25.018 26.835 2.443 -3.405 -0.071 HO2 B1H 33 B1H H3 H9 H 0 1 N N N 31.872 23.297 25.848 4.733 -1.571 0.303 H3 B1H 34 B1H HO3 H10 H 0 1 N Y N 33.324 23.691 24.039 4.102 -3.283 -1.241 HO3 B1H 35 B1H H4 H11 H 0 1 N N N 33.388 20.671 25.653 3.814 0.169 -2.033 H4 B1H 36 B1H HO4 H12 H 0 1 N Y N 31.192 19.867 25.586 6.067 -0.621 -2.153 HO4 B1H 37 B1H H5 H13 H 0 1 N N N 31.497 21.558 27.867 4.764 0.927 0.768 H5 B1H 38 B1H H61 H14 H 0 1 N N N 31.308 19.219 27.538 5.418 2.490 -1.087 H61 B1H 39 B1H H62 H15 H 0 1 N N N 32.327 19.489 28.992 3.699 2.642 -1.521 H62 B1H 40 B1H HO6 H16 H 0 1 N Y N 33.175 17.866 27.590 4.391 4.359 -0.011 HO6 B1H 41 B1H H17 H17 H 0 1 N N N 38.215 27.383 36.805 -7.410 0.340 -2.537 H17 B1H 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 B1H O3 C3 SING N N 1 B1H O4 C4 SING N N 2 B1H C3 C4 SING N N 3 B1H C3 C2 SING N N 4 B1H C4 C5 SING N N 5 B1H O2 C2 SING N N 6 B1H C2 C1 SING N N 7 B1H O6 C6 SING N N 8 B1H C5 C6 SING N N 9 B1H C5 O5 SING N N 10 B1H C1 O5 SING N N 11 B1H C1 C1A SING N N 12 B1H N2 C1A SING Y N 13 B1H N2 N3 SING Y N 14 B1H C1A N5 DOUB Y N 15 B1H N3 C4A DOUB Y N 16 B1H N5 C4A SING Y N 17 B1H C4A C6A SING N N 18 B1H C6A C7 DOUB Y N 19 B1H C6A C11 SING Y N 20 B1H C7 C8 SING Y N 21 B1H C11 C10 DOUB Y N 22 B1H C8 C9 DOUB Y N 23 B1H C10 C9 SING Y N 24 B1H C9 N12 SING N N 25 B1H N12 O13 SING N N 26 B1H N12 O14 DOUB N N 27 B1H N2 H1A SING N N 28 B1H C8 H2A SING N N 29 B1H C7 H3A SING N N 30 B1H C10 H4A SING N N 31 B1H C11 H5A SING N N 32 B1H C1 H1 SING N N 33 B1H C2 H2 SING N N 34 B1H O2 HO2 SING N N 35 B1H C3 H3 SING N N 36 B1H O3 HO3 SING N N 37 B1H C4 H4 SING N N 38 B1H O4 HO4 SING N N 39 B1H C5 H5 SING N N 40 B1H C6 H61 SING N N 41 B1H C6 H62 SING N N 42 B1H O6 HO6 SING N N 43 B1H O13 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 B1H InChI InChI 1.03 "InChI=1S/C14H17N4O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-15-13(16-17-14)6-1-3-7(4-2-6)18(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,15,16,17)/q+1/t8-,9-,10+,11-,12-/m1/s1" B1H InChIKey InChI 1.03 UCUAXDZFQJPZOC-RMPHRYRLSA-N B1H SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O" B1H SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O" B1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[N+](=O)O" B1H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)[N+](=O)O" # _pdbx_chem_comp_identifier.comp_id B1H _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 ;[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl ]-oxidanyl-oxidanylidene-azanium ; # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support B1H "CARBOHYDRATE ISOMER" D PDB ? B1H "CARBOHYDRATE RING" pyranose PDB ? B1H "CARBOHYDRATE ANOMER" beta PDB ? B1H "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B1H "Create component" 2017-09-05 EBI B1H "Initial release" 2018-02-28 RCSB B1H "Other modification" 2020-07-03 RCSB B1H "Modify name" 2020-07-17 RCSB B1H "Modify synonyms" 2020-07-17 RCSB B1H "Modify internal type" 2020-07-17 RCSB B1H "Modify linking type" 2020-07-17 RCSB B1H "Modify atom id" 2020-07-17 RCSB B1H "Modify component atom id" 2020-07-17 RCSB B1H "Modify leaving atom flag" 2020-07-17 RCSB ##