BioLiP

PDB

BioLiP

PDB CCD ID:

UTT

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl F2 N5 O

InChI:

InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)

InChIKey:

SFUVDTPAOHEGCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1
CACTVS 3.385	CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1

Name:

2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;
2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChEMBL:

CHEMBL3617078

ZINC:

ZINC000473249053

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).