BioLiP

PDB

BioLiP

PDB CCD ID:

D2I

Number of entries in BioLiP:

Chemical formula:

C20 H26 O5

InChI:

InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20+/m1/s1

InChIKey:

WAKMFGLCJLDCIS-QRWLVFNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)[C@@H]1C[C@](CCC1=O)(Cc2ccccc2)C(=O)OC
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)C1CC(CCC1=O)(Cc2ccccc2)C(=O)OC
CACTVS 3.385	COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2
CACTVS 3.385	COC(=O)[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)Cc2ccccc2

Name:

~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-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).