BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRS

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O3 S

InChI:

InChI=1S/C18H19N3O3S/c1-21-16-6-4-3-5-15(16)17(20-21)18(22)19-12-11-13-7-9-14(10-8-13)25(2,23)24/h3-10H,11-12H2,1-2H3,(H,19,22)

InChIKey:

ZXSRGQIDSRIHFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C(=O)NCCc2ccc(cc2)[S](C)(=O)=O)c3ccccc13
ACDLabs 14.52	CS(=O)(=O)c1ccc(cc1)CCNC(=O)c1nn(C)c2ccccc21
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCCc3ccc(cc3)S(=O)(=O)C

Name:

N-{2-[4-(methanesulfonyl)phenyl]ethyl}-1-methyl-1H-indazole-3-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).