BioLiP

PDB

BioLiP

PDB CCD ID:

E0A

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O3 S

InChI:

InChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3

InChIKey:

JUHZCNLGDKZRME-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23
OpenEye OEToolkits 1.9.2	CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC
ACDLabs 12.01	CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)(=O)=O

Name:

N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide

ChEMBL:

CHEMBL3780901

ZINC:

ZINC000263620624

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).