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SummaryGeometryRelated PDB entries

B1H

Summary
Name:(1S)-1,5-anhydro-1-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol
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
Formula:C14 H16 N4 O7
Formal charge:0
Formula weight:352.299 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(1S)-1,5-anhydro-1-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol
OpenEye OEToolkits3.1.0.0(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-nitrophenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC1C(O)C(O)C(OC1CO)c1nc(n[NH]1)c1ccc(cc1)[N+]([O-])=O
InChIInChI1.06InChI=1S/C14H16N4O7/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,15,16,17)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyInChI1.06UGGZQIXTNFFJRV-RMPHRYRLSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(cc3)[N+]([O-])=O
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(cc3)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits3.1.0.0c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-]

252816

건을2026-04-29부터공개중

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