BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAC

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O2

InChI:

InChI=1S/C14H21N3O2/c1-4-11-12(10(3)18)9(2)16-13(11)14(19)17-7-5-15-6-8-17/h15-16H,4-8H2,1-3H3

InChIKey:

PENOPOJANWOHQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCNCC2
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1C(=O)N2CCNCC2)C)C(=O)C

Name:

1-(4-ethyl-2-methyl-5-piperazin-1-ylcarbonyl-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).