BioLiP

PDB

BioLiP

PDB CCD ID:

D7O

Number of entries in BioLiP:

Chemical formula:

C16 H22 O5

InChI:

InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1

InChIKey:

ILHZGEBKECHEND-GDLVEWKHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)[C@H]1C[C@]2(C[C@@H](C1=O)C(=C)C2)C(=O)OC
CACTVS 3.385	COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC
CACTVS 3.385	COC(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C(=O)OC(C)(C)C

Name:

~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate

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).