BioLiP

PDB

BioLiP

PDB CCD ID:

A1JJK

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N3 O S

InChI:

InChI=1S/C18H18FN3OS/c1-2-24-12-17(23)20-18-15-5-3-4-6-16(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21,23)

InChIKey:

NOBRUCRPWOWGNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCSCC(=O)Nc1c2ccccc2n(n1)Cc3ccc(cc3)F
CACTVS 3.385	CCSCC(=O)Nc1nn(Cc2ccc(F)cc2)c3ccccc13

Name:

2-ethylsulfanyl-~{N}-[1-[(4-fluorophenyl)methyl]indazol-3-yl]ethanamide

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).