BioLiP

PDB

BioLiP

PDB CCD ID:

8JT

Number of entries in BioLiP:

Chemical formula:

C13 H18 N O2

InChI:

InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1

InChIKey:

LOYZMUZNAPZSOX-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C[NH2+]C3CCCC3)OCO2

Name:

1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium

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).