BioLiP

PDB

BioLiP

PDB CCD ID:

A1ET8

Number of entries in BioLiP:

Chemical formula:

C18 H24 O6

InChI:

InChI=1S/C18H24O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,13-14,19-22H,2-4,7-8H2,1H3/b6-5+/t11-,13-,14+/m0/s1

InChIKey:

NCXPTKPSQNXPKF-ILBBBIAVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCC[C@@H](CC[C@@H](/C=C/c2cc(cc(c2C(=O)O1)O)O)O)O
CACTVS 3.385	C[C@H]1CCC[C@H](O)CC[C@H](O)\C=C\c2cc(O)cc(O)c2C(=O)O1
CACTVS 3.385	C[CH]1CCC[CH](O)CC[CH](O)C=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7	CC1CCCC(CCC(C=Cc2cc(cc(c2C(=O)O1)O)O)O)O

Name:

(4S,8S,11S,12E)-4-methyl-8,11,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

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).