BioLiP

PDB

BioLiP

PDB CCD ID:

V2Q

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O3

InChI:

InChI=1S/C12H13NO3/c1-16-11-6-13(7-11)12(15)10-4-2-9(8-14)3-5-10/h2-5,8,11H,6-7H2,1H3

InChIKey:

LYPKTPMANKAIQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC1CN(C1)C(=O)c2ccc(cc2)C=O
CACTVS 3.385	COC1CN(C1)C(=O)c2ccc(C=O)cc2

Name:

4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde

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).