BioLiP

PDB

BioLiP

PDB CCD ID:

RXT

Number of entries in BioLiP:

Chemical formula:

C17 H18 N6

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

InChIKey:

HFNKQEVNSGCOJV-OAHLLOKOSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1789941

DrugBank:

DB08877

ZINC:

ZINC000043207851

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).