BioLiP

PDB

BioLiP

PDB CCD ID:

93T

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br N3 O2

InChI:

InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)

InChIKey:

SJELVUFWTXHLTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.6	Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(=O)O

Name:

3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

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).