BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFA

Number of entries in BioLiP:

Chemical formula:

C7 H13 N3 O2

InChI:

InChI=1S/C7H13N3O2/c1-6(11)9-2-4-10(5-3-9)7(8)12/h2-5H2,1H3,(H2,8,12)

InChIKey:

DBVCCTKTVHHAAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(N)N1CCN(CC1)C(C)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCN(CC1)C(=O)N
CACTVS 3.385	CC(=O)N1CCN(CC1)C(N)=O

Name:

4-acetylpiperazine-1-carboxamide

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).