SEQ2FUN

BioLiP

PDB CCD ID: JEB
Number of entries in BioLiP: 2
Chemical formula: C18 H14 N6
InChI: InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23)
InChIKey: LBFCIYHKVAYEJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N
CACTVS 3.385Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N
Name:5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
ChEMBL: CHEMBL4583591
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).