BioLiP

PDB

BioLiP

PDB CCD ID:

49K

Number of entries in BioLiP:

Chemical formula:

C13 H17 F N4

InChI:

InChI=1S/C13H17FN4/c1-18(7-6-15)9-11-8-16-17-13(11)10-2-4-12(14)5-3-10/h2-5,8H,6-7,9,15H2,1H3,(H,16,17)

InChIKey:

WJJPSVIYQWOSFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2
OpenEye OEToolkits 1.9.2	CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F
ACDLabs 12.01	Fc2ccc(c1c(cnn1)CN(C)CCN)cc2

Name:

N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine

ChEMBL:

CHEMBL3589912

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).