BioLiP

PDB

BioLiP

PDB CCD ID:

A1ET9

Number of entries in BioLiP:

Chemical formula:

C18 H22 O6

InChI:

InChI=1S/C18H22O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h3,5,8,10-11,14,20-22H,2,4,6-7,9H2,1H3/b5-3+/t11-,14+/m0/s1

InChIKey:

GJFPDPNMJOCHCT-IVDNPREJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(CC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
CACTVS 3.385	C[CH]1C[CH](O)CC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
CACTVS 3.385	C[C@H]1C[C@@H](O)CC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7	C[C@H]1C[C@H](CC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O

Name:

(4S,6R,12E)-4-methyl-6,16,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

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).