BioLiP

PDB

BioLiP

PDB CCD ID:

WZP

Number of entries in BioLiP:

Chemical formula:

C11 H22 N2 O

InChI:

InChI=1S/C11H22N2O/c1-9(2)11(14)13-7-5-12(6-8-13)10(3)4/h9-10H,5-8H2,1-4H3

InChIKey:

PVZWQFPZWARZQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CN(C(C(C)C)=O)CCN1C(C)C
CACTVS 3.385	CC(C)N1CCN(CC1)C(=O)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C(=O)N1CCN(CC1)C(C)C

Name:

2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

ZINC:

ZINC000065539364

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).