BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELB

Number of entries in BioLiP:

Chemical formula:

C14 H17 Br N8 O2

InChI:

InChI=1S/C14H17BrN8O2/c1-22-7-8(5-18-22)9-6-19-23-12(16)11(15)13(20-14(9)23)17-4-2-3-10(24)21-25/h5-7,25H,2-4,16H2,1H3,(H,17,20)(H,21,24)

InChIKey:

QKGYCILOWLVAEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)NCCCC(=O)NO
CACTVS 3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(NCCCC(=O)NO)nc23

Name:

4-[[7-azanyl-6-bromanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-~{N}-oxidanyl-butanamide

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).