BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFT

Number of entries in BioLiP:

Chemical formula:

C20 H14 Br F2 N3 O2 S

InChI:

InChI=1S/C20H14BrF2N3O2S/c1-3-14-16(11-4-5-13(22)12(21)6-11)17-18(29-14)24-10-25(19(17)28)7-15(27)26-8-20(2,23)9-26/h1,4-6,10H,7-9H2,2H3

InChIKey:

YKNBSYYYBWQJQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CN(C1)C(=O)CN2C=Nc3c(c(c(s3)C#C)c4ccc(c(c4)Br)F)C2=O)F
ACDLabs 12.01	CC1(F)CN(C1)C(=O)CN1C=Nc2sc(C#C)c(c2C1=O)c1ccc(F)c(Br)c1
CACTVS 3.385	CC1(F)CN(C1)C(=O)CN2C=Nc3sc(C#C)c(c4ccc(F)c(Br)c4)c3C2=O

Name:

(5M)-5-(3-bromo-4-fluorophenyl)-6-ethynyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one

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).