BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJQ

Number of entries in BioLiP:

Chemical formula:

C12 H14 O3

InChI:

InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3/t10-,12-/m0/s1

InChIKey:

LQKRYVGRPXFFAV-JQWIXIFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C1C(O1)(C)c2ccccc2
CACTVS 3.385	CCOC(=O)[CH]1O[C]1(C)c2ccccc2
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@H]1[C@](O1)(C)c2ccccc2
CACTVS 3.385	CCOC(=O)[C@@H]1O[C@@]1(C)c2ccccc2

Name:

ethyl (2~{R},3~{S})-3-methyl-3-phenyl-oxirane-2-carboxylate;
Ethyl methylphenylglycidate, (E)-;
trans-Ethyl 3-Methyl-3-phenylglycidate

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).