BioLiP

PDB

BioLiP

PDB CCD ID:

ZY7

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O2

InChI:

InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+

InChIKey:

RPYWXZCFYPVCNQ-RVDMUPIBSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1ccc(\C=C2/CCCN=C2c3cccnc3)c(OC)c1
ACDLabs 10.04	O(c1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3)C
OpenEye OEToolkits 1.6.1	COc1ccc(c(c1)OC)\C=C\2/CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1	COc1ccc(c(c1)OC)C=C2CCCN=C2c3cccnc3
CACTVS 3.352	COc1ccc(C=C2CCCN=C2c3cccnc3)c(OC)c1

Name:

(3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE

ChEMBL:

CHEMBL134713

DrugBank:

DB05708

ZINC:

ZINC000000000860

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).