B1W

(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Created:2017-09-05
Last modified:  2018-02-28

Find related ligands:

Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count5
Bond Count43
Aromatic Bond Count11
2D diagram of B1W

Chemical Component Summary

Name(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
FormulaC14 H18 N4 O5
Molecular Weight322.317
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)N
Canonical SMILESCACTVS3.385 Nc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N
InChIInChI1.03 InChI=1S/C14H18N4O5/c15-7-3-1-6(2-4-7)13-16-14(18-17-13)12-11(22)10(21)9(20)8(5-19)23-12/h1-4,8-12,19-22H,5,15H2,(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyInChI1.03 NDNZXPQRERAKKG-RMPHRYRLSA-N

Related Resource References

Resource NameReference
PubChem 71522430
ChEMBL CHEMBL3237972