BioLiP

PDB

BioLiP

PDB CCD ID:

ZMC

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O2

InChI:

InChI=1S/C14H14N2O2/c1-2-13-14(18-10-17-13)7-12(1)9-16-8-11-3-5-15-6-4-11/h1-7,16H,8-10H2

InChIKey:

UGGCQMVKRPFZEA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CNCc3ccncc3)OCO2
CACTVS 3.385	C1Oc2ccc(CNCc3ccncc3)cc2O1

Name:

~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine

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).