BioLiP

PDB

BioLiP

PDB CCD ID:

JCB

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O2 S

InChI:

InChI=1S/C15H13NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h2-11H,1H3

InChIKey:

JNRRPYFLDADLJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23
ACDLabs 10.04	O=S(=O)(c1ccc(cc1)C)n3c2ccccc2cc3
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)S(=O)(=O)n2ccc3c2cccc3

Name:

N-(P-TOLUENESULFONYL)-INDOLE

ChEMBL:

CHEMBL1084600

ZINC:

ZINC000002573385

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).