Chemical Components in the PDB

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WAI : Summary

Code

WAI

One-letter code

X

Molecule name

4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 4-[2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl]-N-(3-chloro-4-methyl-phenyl)pyrimidin-2-amine

Formula

C22 H26 Cl N7

Formal charge

0

Molecular weight

423.942 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(CCN)CC4)C
SMILES CACTVS 3.341 Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN
Canonical SMILES CACTVS 3.341 Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN

IUPAC InChI

InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

IUPAC InChI key

RHOOHUMOHVIXEF-UHFFFAOYSA-N
WAI

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned