BioLiP

PDB

BioLiP

PDB CCD ID:

A1AU5

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N2 O4 S

InChI:

InChI=1S/C16H15ClN2O4S/c1-10(20)19-9-8-11-13(5-3-6-14(11)19)18-24(22,23)15-7-2-4-12(17)16(15)21/h2-7,18,21H,8-9H2,1H3

InChIKey:

OIXKKLRRYRMQMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)=O
CACTVS 3.385	CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)c3O)cccc12
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c1cccc2NS(=O)(=O)c3cccc(c3O)Cl

Name:

N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide

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).