BioLiP

PDB

BioLiP

PDB CCD ID:

K3D

Number of entries in BioLiP:

Chemical formula:

C9 H17 N3 O2

InChI:

InChI=1S/C9H17N3O2/c1-3-10-9(14)12-6-4-11(5-7-12)8(2)13/h3-7H2,1-2H3,(H,10,14)

InChIKey:

DXJHUMXFQJQTMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(=O)C)C(NCC)=O
CACTVS 3.385	CCNC(=O)N1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.6	CCNC(=O)N1CCN(CC1)C(=O)C

Name:

4-acetyl-N-ethylpiperazine-1-carboxamide

ZINC:

ZINC000000334965

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).