Chemical Components in the PDB

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VQB : Summary

Code

VQB

One-letter code

X

Molecule name

4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine
OpenEye OEToolkits 2.0.7 4-chloranyl-6-pyrrolidin-1-yl-pyrimidin-5-amine

Formula

C8 H11 Cl N4

Formal charge

0

Molecular weight

198.653 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1c(ncnc1Cl)N1CCCC1
SMILES CACTVS 3.385 Nc1c(Cl)ncnc1N2CCCC2
SMILES OpenEye OEToolkits 2.0.7 c1nc(c(c(n1)Cl)N)N2CCCC2
Canonical SMILES CACTVS 3.385 Nc1c(Cl)ncnc1N2CCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c(c(n1)Cl)N)N2CCCC2

IUPAC InChI

InChI=1S/C8H11ClN4/c9-7-6(10)8(12-5-11-7)13-3-1-2-4-13/h5H,1-4,10H2

IUPAC InChI key

HGBSHFZMWYKLPY-UHFFFAOYSA-N
VQB

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned