BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8F

Number of entries in BioLiP:

Chemical formula:

C18 H22 O4

InChI:

InChI=1S/C18H22O4/c1-12(2)6-5-7-13(3)8-9-15-16(19)10-14(11-17(15)20)18(21)22-4/h6,8-11,19-20H,3,5,7H2,1-2,4H3

InChIKey:

PSKNWWGSUGMQHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1cc(O)c(C=CC(=C)CCC=C(C)C)c(O)c1
CACTVS 3.385	COC(=O)c1cc(O)c(\C=C\C(=C)CCC=C(C)C)c(O)c1
OpenEye OEToolkits 2.0.7	CC(=CCCC(=C)/C=C/c1c(cc(cc1O)C(=O)OC)O)C
OpenEye OEToolkits 2.0.7	CC(=CCCC(=C)C=Cc1c(cc(cc1O)C(=O)OC)O)C

Name:

methyl 4-[(1~{E})-7-methyl-3-methylidene-octa-1,6-dienyl]-3,5-bis(oxidanyl)benzoate

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).