BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKD

Number of entries in BioLiP:

Chemical formula:

C13 H5 F3 N4 S

InChI:

InChI=1S/C13H5F3N4S/c14-7-1-8(15)11(9(16)2-7)21-13-10-6(3-17)4-18-12(10)19-5-20-13/h1-2,4-5H,(H,18,19,20)

InChIKey:

TTYZGNACOPHKDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Fc1cc(F)cc(F)c1Sc1ncnc2[NH]cc(C#N)c21
OpenEye OEToolkits 3.1.0.0	c1c(cc(c(c1F)Sc2c3c(c[nH]c3ncn2)C#N)F)F
CACTVS 3.385	Fc1cc(F)c(Sc2ncnc3[nH]cc(C#N)c23)c(F)c1

Name:

4-[(2,4,6-trifluorophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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).