Chemical Components in the PDB

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RG4 : Summary

Code

RG4

One-letter code

X

Molecule name

(3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
OpenEye OEToolkits 2.0.7 (3~{S})-3-cyclopentyl-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

Formula

C17 H18 N6

Formal charge

0

Molecular weight

306.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c1ncnc2nccc12)cnn(C(CC#N)C3CCCC3)c4
SMILES CACTVS 3.385 N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
Canonical SMILES CACTVS 3.385 N#CC[C@@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@@H](CC#N)C4CCCC4

IUPAC InChI

InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1

IUPAC InChI key

HFNKQEVNSGCOJV-HNNXBMFYSA-N
RG4

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-12

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned