BioLiP

PDB

BioLiP

PDB CCD ID:

A1H98

Number of entries in BioLiP:

Chemical formula:

C19 H27 N5 O3

InChI:

InChI=1S/C19H27N5O3/c1-5-14-17(13(4)25)12(3)20-18(14)19(26)24-9-7-23(8-10-24)11-15-21-16(6-2)27-22-15/h20H,5-11H2,1-4H3

InChIKey:

AFYXSOFFFMWOFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C)=O)c3CC)n1
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1C(=O)N2CCN(CC2)Cc3nc(on3)CC)C)C(=O)C

Name:

1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

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).