BioLiP

PDB

BioLiP

PDB CCD ID:

4EG

Number of entries in BioLiP:

Chemical formula:

C11 H9 N O2

InChI:

InChI=1S/C11H9NO2/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+

InChIKey:

GXUWXZSLWMEZET-JXMROGBWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COC(=O)[C@H]=C(C#N)c1ccccc1
CACTVS 3.385 OpenEye OEToolkits 1.9.2	COC(=O)C=C(C#N)c1ccccc1
OpenEye OEToolkits 1.9.2	COC(=O)/C=C(\C#N)/c1ccccc1
CACTVS 3.385	COC(=O)\C=C(/C#N)c1ccccc1

Name:

methyl (2Z)-3-cyano-3-phenylprop-2-enoate

ZINC:

ZINC000034618647

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).