SEQ2FUN

BioLiP

PDB CCD ID: NQE
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N5 O
InChI: InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18)
InChIKey: PLONIHFWCNPQPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N
CACTVS 3.385CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12
Name:2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
ChEMBL: CHEMBL4471490
ZINC: ZINC000075094274
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).