SEQ2FUN

BioLiP

PDB CCD ID: FYX
Number of entries in BioLiP: 2
Chemical formula: C13 H8 N6
InChI: InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N
ACDLabs 10.04N#Cc3nccc(c2nc(c1ccncc1)nn2)c3
CACTVS 3.341N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3
Name:4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE;
4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE
ChEMBL: CHEMBL1078685
DrugBank: DB01685
ZINC: ZINC000013536586
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).