BioLiP

PDB

BioLiP

PDB CCD ID:

Q6U

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O

InChI:

InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3

InChIKey:

IUAFKLWCODTXIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C#CCN1CCN(CC1)C(C)=O
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)CC#C

Name:

1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one

ZINC:

ZINC000041635675

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).