BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAB

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O

InChI:

InChI=1S/C16H18N2O/c1-16(2,3)8-7-14(15(18)19)10-12-5-4-6-13(9-12)11-17/h4-6,8-9H,10H2,1-3H3,(H2,18,19)/t7-/m0/s1

InChIKey:

OISKZRHWMMCOBF-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)[CH]=[C@]=[C](Cc1cccc(c1)C#N)C(N)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)C=C=C(Cc1cccc(c1)C#N)C(=O)N
CACTVS 3.385	CC(C)(C)[CH]=[C]=[C](Cc1cccc(c1)C#N)C(N)=O

Name:

2-[(3-cyanophenyl)methyl]-5,5-dimethyl-hexa-2,3-dienamide

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).