BioLiP

PDB

BioLiP

PDB CCD ID:

A1CYE

Number of entries in BioLiP:

Chemical formula:

C14 H18 O4

InChI:

InChI=1S/C14H18O4/c1-16-11-5-3-4-10(8-11)12-6-7-18-9-13(12)14(15)17-2/h3-5,8,12-13H,6-7,9H2,1-2H3/t12-,13-/m0/s1

InChIKey:

NCVNWGHLUJPPQR-STQMWFEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1)C2CCOCC2C(=O)OC
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1)[C@@H]2CCOC[C@@H]2C(=O)OC
ACDLabs 14.52	COC(=O)C1COCCC1c1cccc(OC)c1
CACTVS 3.385	COC(=O)[CH]1COCC[CH]1c2cccc(OC)c2
CACTVS 3.385	COC(=O)[C@H]1COCC[C@H]1c2cccc(OC)c2

Name:

methyl (3R,4R)-4-(3-methoxyphenyl)oxane-3-carboxylate

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).