BioLiP

PDB

BioLiP

PDB CCD ID:

B6W

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N7 O2

InChI:

InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26)

InChIKey:

TUVMHEGGYLIJHD-UHFFFAOYSA-N

SMILES:

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

Name:

2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide

ChEMBL:

CHEMBL5277258

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).