Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

855 : Summary

Code

855

One-letter code

X

Molecule name

2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
OpenEye OEToolkits 1.5.0 2-(6-methylpyridin-2-yl)-N-pyridin-4-yl-quinazolin-4-amine

Formula

C19 H15 N5

Formal charge

0

Molecular weight

313.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cccc1)c(nc2c3nc(ccc3)C)Nc4ccncc4
SMILES CACTVS 3.341 Cc1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccncc4
Canonical SMILES CACTVS 3.341 Cc1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccncc4

IUPAC InChI

InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)

IUPAC InChI key

JONFDFIXMPXTRH-UHFFFAOYSA-N
855

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned