BioLiP

PDB

BioLiP

PDB CCD ID:

EB3

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O3 S

InChI:

InChI=1S/C19H22N2O3S/c1-2-21-16-11-12-17(14-9-6-10-15(18(14)16)19(21)22)25(23,24)20-13-7-4-3-5-8-13/h6,9-13,20H,2-5,7-8H2,1H3

InChIKey:

JFSBLFHOLQSPDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCC4
CACTVS 3.385	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCC4
ACDLabs 12.01	C1C(CCCC1)NS(=O)(c3ccc2N(C(c4c2c3ccc4)=O)CC)=O

Name:

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

ChEMBL:

CHEMBL3781471

ZINC:

ZINC000000956877

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).