Chemical Components in the PDB

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RXT : Summary

Code

RXT

One-letter code

X

Molecule name

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

Synonyms

Ruxolitinib

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
OpenEye OEToolkits 1.9.2 (3R)-3-cyclopentyl-3-[4-(7H-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 N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
SMILES CACTVS 3.385 N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 1.9.2 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 1.9.2 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-/m1/s1

IUPAC InChI key

HFNKQEVNSGCOJV-OAHLLOKOSA-N
RXT

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

2014-07-31

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned