BioLiP

PDB

BioLiP

PDB CCD ID:

4D3

Number of entries in BioLiP:

Chemical formula:

C11 H8 F N O2

InChI:

InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+

InChIKey:

SKAOSLYCNKRRPS-RMKNXTFCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
CACTVS 3.385	COC(=O)C=C(C#N)c1ccc(F)cc1
CACTVS 3.385	COC(=O)\C=C(/C#N)c1ccc(F)cc1
OpenEye OEToolkits 1.9.2	COC(=O)/C=C(\C#N)/c1ccc(cc1)F
OpenEye OEToolkits 1.9.2	COC(=O)C=C(C#N)c1ccc(cc1)F

Name:

methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate

ZINC:

ZINC000263621043

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).