BioLiP

PDB

BioLiP

PDB CCD ID:

QJ0

Number of entries in BioLiP:

Chemical formula:

C10 H7 Br N6 O S

InChI:

InChI=1S/C10H7BrN6OS/c11-5-1-6-7(3-13-9(6)12-2-5)8(18)4-19-10-14-16-17-15-10/h1-3H,4H2,(H,12,13)(H,14,15,16,17)

InChIKey:

QXNLGIPKEFPOOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1cnc2[nH]cc(C(=O)CSc3[nH]nnn3)c2c1
ACDLabs 12.01	O=C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21
OpenEye OEToolkits 2.0.7	c1c(cnc2c1c(c[nH]2)C(=O)CSc3[nH]nnn3)Br

Name:

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-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).