Chemical Components in the PDB

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UH5 : Summary

Code

UH5

One-letter code

X

Molecule name

3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside

Synonyms

(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol

Formula

C17 H24 N4 O5

Formal charge

0

Molecular weight

364.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCCCN)CO)O)O
Canonical SMILES CACTVS 3.385 NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCN)CO)O)O

IUPAC InChI

InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1

IUPAC InChI key

XCUIOLRELJNONY-JJTUDDRGSA-N
UH5

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-23

Last modified at

2021-10-22

Status

Released

Obsoleted

Not Assigned