BioLiP

PDB

BioLiP

PDB CCD ID:

WVU

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O3

InChI:

InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)

InChIKey:

BAHFPJFBMJTOPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CN(CCN1)C(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2CCNC(=O)C2

Name:

(phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate

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).