BioLiP

PDB

BioLiP

PDB CCD ID:

4W4

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl F N5 O

InChI:

InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)

InChIKey:

MRXJYWNXFPIXSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1
OpenEye OEToolkits 1.9.2	CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1
ACDLabs 12.01	CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N

Name:

5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChEMBL:

CHEMBL3617082

ZINC:

ZINC000473248267

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).