Chemical Components in the PDB

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9KQ : Summary

Code

9KQ

One-letter code

X

Molecule name

2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline
OpenEye OEToolkits 1.7.6 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline

Formula

C16 H11 N5

Formal charge

0

Molecular weight

273.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
SMILES CACTVS 3.370 c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
Canonical SMILES CACTVS 3.370 c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4

IUPAC InChI

InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H

IUPAC InChI key

PNPWQEYBCDBCSQ-UHFFFAOYSA-N
9KQ

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned