BioLiP

PDB

BioLiP

PDB CCD ID:

30A

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl N3 O3

InChI:

InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21)

InChIKey:

AMDMCXLZDLJCSY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl
CACTVS 3.370	OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
ACDLabs 12.01	O=C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2

Name:

6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID

ZINC:

ZINC000095920852

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).