BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJM

Number of entries in BioLiP:

Chemical formula:

C13 H14 Br N5 O3 S

InChI:

InChI=1S/C13H14BrN5O3S/c14-8-6-10-11(16-17-12(10)15-7-8)13(20)19-5-1-4-18(9-2-3-9)23(19,21)22/h6-7,9H,1-5H2,(H,15,16,17)

InChIKey:

WTUDLGZGFXNASV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(cnc2c1c(n[nH]2)C(=O)N3CCCN(S3(=O)=O)C4CC4)Br
ACDLabs 14.52	O=S1(=O)N(CCCN1C1CC1)C(=O)c1n[NH]c2ncc(Br)cc21
CACTVS 3.385	Brc1cnc2[nH]nc(C(=O)N3CCCN(C4CC4)[S]3(=O)=O)c2c1

Name:

2-(5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carbonyl)-6-cyclopropyl-1lambda~6~,2,6-thiadiazinane-1,1-dione

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).