Chemical Components in the PDB

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DL8 : Summary

Code

DL8

One-letter code

X

Molecule name

N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.0 2-(4-phenyl-1,2,3-triazol-1-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide

Formula

C16 H20 N4 O6

Formal charge

0

Molecular weight

364.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1OC(C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3
SMILES CACTVS 3.341 OC[CH]1O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C16H20N4O6/c21-8-11-13(23)14(24)15(25)16(26-11)17-12(22)7-20-6-10(18-19-20)9-4-2-1-3-5-9/h1-6,11,13-16,21,23-25H,7-8H2,(H,17,22)/t11-,13-,14+,15-,16-/m1/s1

IUPAC InChI key

NWFJPPOXTYDHDB-YMILTQATSA-N
DL8

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned