BioLiP

PDB

BioLiP

PDB CCD ID:

Q8V

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O2

InChI:

InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-

InChIKey:

YKRQBWKLHCEKQH-KHPPLWFESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)/C(=C(/c1ccccc1)\N)/C#N
OpenEye OEToolkits 2.0.7	CCOC(=O)C(=C(c1ccccc1)N)C#N
CACTVS 3.385	CCOC(=O)C(C#N)=C(N)c1ccccc1
CACTVS 3.385	CCOC(=O)/C(C#N)=C(N)/c1ccccc1
ACDLabs 12.01	c1cc(\C(=C(\C(OCC)=O)C#N)N)ccc1

Name:

ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate;
phenamacril

ZINC:

ZINC000113353938

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).