BioLiP

PDB

BioLiP

PDB CCD ID:

6NL

Number of entries in BioLiP:

Chemical formula:

C19 H18 O6

InChI:

InChI=1S/C19H18O6/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9,20H,10H2,1-3H3/b11-6+

InChIKey:

IYAYDNORGNGYOF-IZZDOVSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC(=Cc1ccc(c(c1)O)OC)C(=O)c2cc3c(c(c2)OC)OCO3
OpenEye OEToolkits 2.0.4	C/C(=C\c1ccc(c(c1)O)OC)/C(=O)c2cc3c(c(c2)OC)OCO3
CACTVS 3.385	COc1ccc(\C=C(/C)C(=O)c2cc(OC)c3OCOc3c2)cc1O
ACDLabs 12.01	COc1c(O)cc(cc1)[C@H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC
CACTVS 3.385	COc1ccc(C=C(C)C(=O)c2cc(OC)c3OCOc3c2)cc1O

Name:

(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one

ZINC:

ZINC000584904725

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).