BioLiP

PDB

BioLiP

PDB CCD ID:

UT0

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O4 S

InChI:

InChI=1S/C19H20N2O4S/c1-4-25-19-8-6-15(13(2)22)11-17(19)20-16-7-5-14-9-10-21(18(14)12-16)26(3,23)24/h5-12,20H,4H2,1-3H3

InChIKey:

OCKRWFCZZXKGGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1Nc2ccc3ccn(c3c2)S(=O)(=O)C)C(=O)C

Name:

1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone;
UT07C

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).