BioLiP Library

BioLiP Library

PDB CCD ID:

E0C

Number of entries in BioLiP:

Chemical formula:

C20 H17 Br N2 O4 S

InChI:

InChI=1S/C20H17BrN2O4S/c1-3-23-16-9-8-15(13-5-4-6-14(19(13)16)20(23)24)22-28(25,26)18-11-12(21)7-10-17(18)27-2/h4-11,22H,3H2,1-2H3

InChIKey:

JTOXINSTQFVILZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)Br
ACDLabs 12.01	CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4cc(Br)ccc4OC
CACTVS 3.385	CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23

Name:

5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide

ChEMBL:

CHEMBL3780429

ZINC:

ZINC000263620621

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
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).

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