BioLiP

PDB

BioLiP

PDB CCD ID:

SXX

Number of entries in BioLiP:

Chemical formula:

C11 H12 O5

InChI:

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

InChIKey:

PCMORTLOPMLEFB-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1O)OC)C=CC(=O)O
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1O)OC)\C=C\C(=O)O
CACTVS 3.341	COc1cc(C=CC(O)=O)cc(OC)c1O
ACDLabs 10.04	O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1
CACTVS 3.341	COc1cc(\C=C\C(O)=O)cc(OC)c1O

Name:

SINAPINATE

ChEMBL:

CHEMBL109341

DrugBank:

DB08587

ZINC:

ZINC000000153654

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).