Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JR2 : Summary

Code

JR2

One-letter code

X

Molecule name

4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 1.7.6 4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Formula

C10 H13 N5

Formal charge

0

Molecular weight

203.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(c2ccnc12)N3CCCC3)N
SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(n1)N3CCCC3
SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c(nc(n2)N)N3CCCC3
Canonical SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(n1)N3CCCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c(nc(n2)N)N3CCCC3

IUPAC InChI

InChI=1S/C10H13N5/c11-10-13-8-7(3-4-12-8)9(14-10)15-5-1-2-6-15/h3-4H,1-2,5-6H2,(H3,11,12,13,14)

IUPAC InChI key

AZLCKCSXUACTMA-UHFFFAOYSA-N
JR2

wwPDB Information

Atom count

28 (15 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