SEQ2FUN

BioLiP

PDB CCD ID: RXS
Number of entries in BioLiP: 3
Chemical formula: C12 H11 N3
InChI: InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3
InChIKey: HMXUYPBDUYSWMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2(Cc1cc(ccc1)C#N)c(ncc2)C
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cc1nccn1Cc2cccc(c2)C#N
Name:3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile
ZINC: ZINC000019431823
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).