Chemical Components in the PDB

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CQ3 : Summary

Code

CQ3

One-letter code

X

Molecule name

N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

Formula

C18 H22 Cl N5 O2

Formal charge

0

Molecular weight

375.853 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
SMILES OpenEye OEToolkits 1.7.6 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl

IUPAC InChI

InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)

IUPAC InChI key

JZDAKZQIQGCCGO-UHFFFAOYSA-N
CQ3

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-13

Last modified at

2015-05-22

Status

Released

Obsoleted

Not Assigned