BioLiP

PDB

BioLiP

PDB CCD ID:

A1JJ8

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N3 O

InChI:

InChI=1S/C18H18FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h4-10H,3,11H2,1-2H3,(H,20,21,23)

InChIKey:

AFOUNTVOEGAGCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1c2cccc(c2n(n1)Cc3ccc(cc3)F)C
CACTVS 3.385	CCC(=O)Nc1nn(Cc2ccc(F)cc2)c3c(C)cccc13

Name:

~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]propanamide

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).