BioLiP

PDB

BioLiP

PDB CCD ID:

D5R

Number of entries in BioLiP:

Chemical formula:

C14 H22 O5

InChI:

InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1

InChIKey:

KLZBEQAKBDGOQP-OTYXRUKQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC
OpenEye OEToolkits 2.0.7	C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C(=O)OC
CACTVS 3.385	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
CACTVS 3.385	COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C

Name:

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