BioLiP

PDB

BioLiP

PDB CCD ID:

EB5

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O3 S

InChI:

InChI=1S/C15H16N2O3S/c1-3-16-21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)17(12)4-2/h5-9,16H,3-4H2,1-2H3

InChIKey:

AQNBGQLJCYVCBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCNS(=O)(c2ccc1N(C(c3c1c2ccc3)=O)CC)=O
CACTVS 3.385	CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23
OpenEye OEToolkits 1.9.2	CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC

Name:

N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

ChEMBL:

CHEMBL3780093

ZINC:

ZINC000005598026

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).