BioLiP

PDB

BioLiP

PDB CCD ID:

B7Q

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N7 O2

InChI:

InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3

InChIKey:

UFTLGLOWZBFFND-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl
CACTVS 3.385	CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl

Name:

5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChEMBL:

CHEMBL5269187

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).