BioLiP

PDB

BioLiP

PDB CCD ID:

E2A

Number of entries in BioLiP:

Chemical formula:

InChI:

InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1

InChIKey:

GCPXSVVUBYVMMX-DYVFJYSZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2
CACTVS 3.385	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7	C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2)C(=O)OC
OpenEye OEToolkits 2.0.7	CC1(CCC(=O)C(C1)C(=O)OCc2ccccc2)C(=O)OC

Name:

~{O}1-methyl ~{O}3-(phenylmethyl) (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).