SEQ2FUN

BioLiP

PDB CCD ID: A1BSP
Number of entries in BioLiP: 2
Chemical formula: C13 H14 N6 O
InChI: InChI=1S/C13H14N6O/c1-18-11-5-3-2-4-10(11)12(17-18)13(20)15-6-7-19-9-14-8-16-19/h2-5,8-9H,6-7H2,1H3,(H,15,20)
InChIKey: UIOOLKZMABSWFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cn1nc(C(=O)NCCn2cncn2)c2ccccc21
OpenEye OEToolkits 3.1.0.0Cn1c2ccccc2c(n1)C(=O)NCCn3cncn3
CACTVS 3.385Cn1nc(C(=O)NCCn2cncn2)c3ccccc13
Name:1-methyl-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-indazole-3-carboxamide
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).