BioLiP

PDB

BioLiP

PDB CCD ID:

W5W

Number of entries in BioLiP:

Chemical formula:

C18 H20 O7

InChI:

InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1

InChIKey:

KMXWTZIYEQGIFH-RYRKJORJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c2c1C(=O)OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O
CACTVS 3.385	CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c2c1C(=O)OC3=C(C(=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O

Name:

(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-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).