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Summary Geometry Related PDB entries

RXT

Summary

Name:	(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Synonyms:	Ruxolitinib
Formula:	C17 H18 N6
Formal charge:	0
Formula weight:	306.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
InChI	InChI	1.03	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
InChIKey	InChI	1.03	HFNKQEVNSGCOJV-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4
SMILES	OpenEye OEToolkits	1.9.2	c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4

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