Chemical Components in the PDB

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IQW : Summary

Code

IQW

One-letter code

X

Molecule name

5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Formula

C13 H13 N5

Formal charge

0

Molecular weight

239.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1N)ncc2c3ccc(cc3)C)N
SMILES CACTVS 3.385 Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N

IUPAC InChI

InChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18)

IUPAC InChI key

OKAZKDKAGZDUKA-UHFFFAOYSA-N
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wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-15

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned