SEQ2FUN

BioLiP

PDB CCD ID: AXC
Number of entries in BioLiP: 2
Chemical formula: C18 H14 N6 S
InChI: InChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21)
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1nc2c3ccccc3nc(n2n1)SCc4[nH]c5ccccc5n4
CACTVS 3.352Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2n1
Name:5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE
ChEMBL: CHEMBL1641615
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).