BioLiP

PDB

BioLiP

PDB CCD ID:

IO7

Number of entries in BioLiP:

Chemical formula:

C14 H16 F2 N6 O2

InChI:

InChI=1S/C14H16F2N6O2/c1-20-12(9(7-17-20)14(24)21-4-2-5-21)13(23)18-11-3-6-22(19-11)8-10(15)16/h3,6-7,10H,2,4-5,8H2,1H3,(H,18,19,23)

InChIKey:

OVCHQOHIOZNBKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)CC(F)F
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1ccn(CC(F)F)n1)N1CCC1

Name:

4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

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).