BioLiP

PDB

BioLiP

PDB CCD ID:

ZY5

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O2

InChI:

InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+

InChIKey:

KXAAIPFSUGPVMQ-GXDHUFHOSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1	COc1cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O
ACDLabs 10.04	Oc1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3
CACTVS 3.352	COc1cc(O)ccc1C=C2CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1	COc1cc(ccc1C=C2CCCN=C2c3cccnc3)O

Name:

4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL

ChEMBL:

CHEMBL1162395

ZINC:

ZINC000040950313

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).