BioLiP

PDB

BioLiP

PDB CCD ID:

54V

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O2

InChI:

InChI=1S/C14H20N2O2/c1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2/h3-6H,7-11H2,1-2H3

InChIKey:

MEYCYFIWDAQKQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C)Cc2ccc(cc2)C(=O)OC
CACTVS 3.385	COC(=O)c1ccc(CN2CCN(C)CC2)cc1
OpenEye OEToolkits 1.9.2	CN1CCN(CC1)Cc2ccc(cc2)C(=O)OC

Name:

methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

ZINC:

ZINC000020230861

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).