Chemical Components in the PDB

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1QO : Summary

Code

1QO

One-letter code

X

Molecule name

N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.7.6 N-(phenylmethyl)-4-pyridin-3-yl-pyrimidin-2-amine

Formula

C16 H14 N4

Formal charge

0

Molecular weight

262.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(ccnc1NCc2ccccc2)c3cccnc3
SMILES CACTVS 3.370 C(Nc1nccc(n1)c2cccnc2)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNc2nccc(n2)c3cccnc3
Canonical SMILES CACTVS 3.370 C(Nc1nccc(n1)c2cccnc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNc2nccc(n2)c3cccnc3

IUPAC InChI

InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)

IUPAC InChI key

JTYLHRZXSYVYMO-UHFFFAOYSA-N
1QO

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-27

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned