BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ0

Number of entries in BioLiP:

Chemical formula:

C16 H18 O5

InChI:

InChI=1S/C16H18O5/c1-6-7-21-15-13(18-3)9-12(10-14(15)19-4)8-11(2)16(17)20-5/h1,8-10H,7H2,2-5H3/b11-8-

InChIKey:

BIIWHDQIRRXQOT-FLIBITNWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=Cc1cc(c(c(c1)OC)OCC#C)OC)C(=O)OC
OpenEye OEToolkits 2.0.7	C/C(=C/c1cc(c(c(c1)OC)OCC#C)OC)/C(=O)OC
CACTVS 3.385	COC(=O)\C(C)=C/c1cc(OC)c(OCC#C)c(OC)c1
CACTVS 3.385	COC(=O)C(C)=Cc1cc(OC)c(OCC#C)c(OC)c1

Name:

methyl (~{Z})-3-(4-ethynoxy-3,5-dimethoxy-phenyl)-2-methyl-prop-2-enoate

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).