BioLiP

PDB

BioLiP

PDB CCD ID:

T2G

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O

InChI:

InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3

InChIKey:

CMCBVCKQOHOWJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C
CACTVS 3.385	CC(=O)N1CCN(CC1)Cc2cccc(C)c2
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)CN2CCN(CC2)C(=O)C

Name:

1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

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).