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- ChemComp-RXT: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXT
NameName: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Synonyms: Ruxolitinib

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Chemical information

Composition
Formula: C17H18N6 / Number of atoms: 41 / Formula weight: 306.365 / Formal charge: 0
Others

4u5j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U5J
History
Create componentJul 31, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 17, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
CACTVS 3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4

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SMILES CANONICAL

CACTVS 3.385N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03HFNKQEVNSGCOJV-OAHLLOKOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-4u5j:
C-Src in complex with Ruxolitinib

PDB-6vgl:
JAK2 JH1 in complex with ruxolitinib

PDB-6vnk:
JAK2 JH1 in complex with PN4-073

PDB-6wtn:
Human JAK2 JH1 domain in complex with Ruxolitinib

PDB-7f3g:
Crystal structure of DCLK1 kinase domain in complex with ruxolitinib

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