BioLiP

PDB

BioLiP

PDB CCD ID:

57E

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O4 S

InChI:

InChI=1S/C19H21N3O4S/c1-5-15-17(12(3)23)11(2)21-18(15)19(24)22-9-8-13-6-7-14(10-16(13)22)27(25,26)20-4/h6-10,20-21H,5H2,1-4H3

InChIKey:

FRIHRFHOIOFYKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCc1c(c([nH]c1C(=O)n2ccc3c2cc(cc3)S(=O)(=O)NC)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)n2ccc3ccc(cc23)[S](=O)(=O)NC
ACDLabs 12.01	CCc1c(c(nc1C(=O)n3c2cc(S(NC)(=O)=O)ccc2cc3)C)C(=O)C

Name:

1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide

ZINC:

ZINC000263620435

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).