BioLiP

PDB

BioLiP

PDB CCD ID:

L33

Number of entries in BioLiP:

Chemical formula:

C20 H27 N3 O4 S

InChI:

InChI=1S/C20H27N3O4S/c1-6-17-18(14(5)24)13(4)21-19(17)20(25)22-15-10-9-11-16(12-15)28(26,27)23(7-2)8-3/h9-12,21H,6-8H2,1-5H3,(H,22,25)

InChIKey:

MKVQSNKXUKWRMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)[S](=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
OpenEye OEToolkits 1.9.2	CCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N(CC)CC)C)C(=O)C
ACDLabs 12.01	c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CC)=O)S(N(CC)CC)(=O)=O

Name:

4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL3786456

ZINC:

ZINC000054852589

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).