Chemical Components in the PDB

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3TX : Summary

Code

3TX

One-letter code

X

Molecule name

4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
OpenEye OEToolkits 1.9.2 4-(4-quinolin-2-yl-1,2,3-triazol-1-yl)phenol

Formula

C17 H12 N4 O

Formal charge

0

Molecular weight

288.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
SMILES CACTVS 3.385 Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O

IUPAC InChI

InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H

IUPAC InChI key

QSDNOMVFORBNKO-UHFFFAOYSA-N
3TX

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-24

Last modified at

2015-03-06

Status

Released

Obsoleted

Not Assigned