SEQ2FUN

BioLiP

PDB CCD ID: A1CW6
Number of entries in BioLiP: 1
Chemical formula: C13 H10 N2 O
InChI: InChI=1S/C13H10N2O/c1-10(16)11-4-5-12(9-14)13(8-11)15-6-2-3-7-15/h2-8H,1H3
InChIKey: RBOYSPLQMRWUAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC(=O)c1ccc(C#N)c(c1)n1cccc1
OpenEye OEToolkits 3.1.0.0CC(=O)c1ccc(c(c1)n2cccc2)C#N
CACTVS 3.385CC(=O)c1ccc(C#N)c(c1)n2cccc2
Name:4-acetyl-2-(1H-pyrrol-1-yl)benzonitrile
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).