BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLE

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O2

InChI:

InChI=1S/C14H17NO2/c1-15-8-6-14(7-9-15)10-12(16)11-4-2-3-5-13(11)17-14/h2-5H,6-10H2,1H3

InChIKey:

DCENWWFAIVPRAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CN1CCC2(CC1)CC(=O)c3ccccc3O2
ACDLabs 14.52	O=C1CC2(CCN(C)CC2)Oc2ccccc21

Name:

1'-methylspiro[[1]benzopyran-2,4'-piperidin]-4(3H)-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).