BioLiP

PDB

BioLiP

PDB CCD ID:

AM8

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N3 O3 S

InChI:

InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3

InChIKey:

YMJLSOJLEXWATP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(=O)(=O)N(C)c4cccc(c4)Cl)C
CACTVS 3.341	CN(c1cccc(Cl)c1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C)C(=O)N=C3C=C2
ACDLabs 10.04	Clc1cccc(c1)N(C)S(=O)(=O)C4=CC=2C(=NC(=O)C=2Cc3c(c(c(n3)C)C)C)C=C4

Name:

N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

DrugBank:

DB07369

ZINC:

ZINC000016052528

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).