Chemical Components in the PDB

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IUH : Summary

Code

IUH

One-letter code

X

Molecule name

2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine

Formula

C12 H11 Cl N6

Formal charge

0

Molecular weight

274.709 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3ccncc3)cnc12
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccncc3
Canonical SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(Cc3ccncc3)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccncc3

IUPAC InChI

InChI=1S/C12H11ClN6/c1-14-10-9-11(18-12(13)17-10)19(7-16-9)6-8-2-4-15-5-3-8/h2-5,7H,6H2,1H3,(H,14,17,18)

IUPAC InChI key

FMTDCAWHWSPRLD-UHFFFAOYSA-N
IUH

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-03

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned