BioLiP

PDB

BioLiP

PDB CCD ID:

EB8

Number of entries in BioLiP:

Chemical formula:

C21 H18 N2 O5 S

InChI:

InChI=1S/C21H18N2O5S/c1-3-23-17-12-11-16(13-8-6-9-15(19(13)17)20(23)24)22-29(26,27)18-10-5-4-7-14(18)21(25)28-2/h4-12,22H,3H2,1-2H3

InChIKey:

XYXMTYNVLDJNPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4C(=O)OC)ccc1c23
OpenEye OEToolkits 1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4C(=O)OC
ACDLabs 12.01	CCN1c3c2c(C1=O)cccc2c(cc3)NS(=O)(c4c(cccc4)C(OC)=O)=O

Name:

methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate

ChEMBL:

CHEMBL3780234

ZINC:

ZINC000263621250

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).