BioLiP

PDB

BioLiP

PDB CCD ID:

3JW

Number of entries in BioLiP:

Chemical formula:

C16 H17 N7 O2 S

InChI:

InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

InChIKey:

XUZMWHLSFXCVMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
CACTVS 3.385	CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01	O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC

Name:

Baricitinib

ChEMBL:

CHEMBL2105759

DrugBank:

DB11817

ZINC:

ZINC000073069247

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).