Chemical Components in the PDB

pdbe.org/chem
spacer

72Y : Summary

Code

72Y

One-letter code

X

Molecule name

4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

Formula

C14 H13 Cl2 N5

Formal charge

0

Molecular weight

322.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl
SMILES OpenEye OEToolkits 2.0.5 Cc1cnc(c(c1Cl)C)Cn2ccc3c2nc(nc3Cl)N
Canonical SMILES CACTVS 3.385 Cc1cnc(Cn2ccc3c(Cl)nc(N)nc23)c(C)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1cnc(c(c1Cl)C)Cn2ccc3c2nc(nc3Cl)N

IUPAC InChI

InChI=1S/C14H13Cl2N5/c1-7-5-18-10(8(2)11(7)15)6-21-4-3-9-12(16)19-14(17)20-13(9)21/h3-5H,6H2,1-2H3,(H2,17,19,20)

IUPAC InChI key

UTYKALJIQPGPEY-UHFFFAOYSA-N
72Y

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-18

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned