Chemical Components in the PDB

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TDH : Summary

Code

TDH

One-letter code

X

Molecule name

4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
OpenEye OEToolkits 1.7.6 4-[3-(4-hydroxyphenyl)-1,2,3-triazol-4-yl]phenol

Formula

C14 H11 N3 O2

Formal charge

0

Molecular weight

253.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nn(c1ccc(O)cc1)c(c2)c3ccc(O)cc3
SMILES CACTVS 3.370 Oc1ccc(cc1)n2nncc2c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cnnn2c3ccc(cc3)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(cc1)n2nncc2c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cnnn2c3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C14H11N3O2/c18-12-5-1-10(2-6-12)14-9-15-16-17(14)11-3-7-13(19)8-4-11/h1-9,18-19H

IUPAC InChI key

VJAKQEJLSICLIC-UHFFFAOYSA-N
TDH

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-20

Last modified at

2012-08-31

Status

Released

Obsoleted

Not Assigned