BioLiP

PDB

BioLiP

PDB CCD ID:

X6U

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O4 S

InChI:

InChI=1S/C21H20N2O4S/c1-12(2)16-5-4-6-17-18(20(21(24)25)23-19(16)17)13-7-8-14(11-28(3,26)27)15(9-13)10-22/h4-9,12,23H,11H2,1-3H3,(H,24,25)

InChIKey:

HXAVAVWRQUMWIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(=O)(=O)C)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N

Name:

3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

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).