SEQ2FUN

BioLiP

PDB CCD ID: WL4
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N2 O
InChI: InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H,13,14)
InChIKey: JWBISRKEEZGPFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)C(=O)Nc1cccc(c1)C#N
ACDLabs 12.01c1ccc(NC(C(C)C)=O)cc1C#N
Name:N-(3-cyanophenyl)-2-methylpropanamide
ZINC: ZINC000009254030
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).