BioLiP

PDB

BioLiP

PDB CCD ID:

32H

Number of entries in BioLiP:

Chemical formula:

C14 H6 Br2 N2 O2 S

InChI:

InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)

InChIKey:

BLJQBTCHXOTSEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
OpenEye OEToolkits 1.7.6	c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br
ACDLabs 12.01	Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3

Name:

2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
Br2-A769662core

ZINC:

ZINC000098208385

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).