Chemical Components in the PDB

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JIJ : Summary

Code

JIJ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 4-pyrrolidin-1-yl-7~{H}-pyrrolo[2,3-d]pyrimidine

Formula

C10 H12 N4

Formal charge

0

Molecular weight

188.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cnc(c2cc[NH]c12)N1CCCC1
SMILES CACTVS 3.385 C1CCN(C1)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC3
Canonical SMILES CACTVS 3.385 C1CCN(C1)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC3

IUPAC InChI

InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)

IUPAC InChI key

IWEVZVZLDUSNNB-UHFFFAOYSA-N
JIJ

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned