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BioLiP

PDB CCD ID: A1AQS
Number of entries in BioLiP: 3
Chemical formula: C13 H12 N6 O S
InChI: InChI=1S/C13H12N6OS/c1-8(20)15-9-2-4-10(5-3-9)21-12-7-6-11-16-17-13(14)19(11)18-12/h2-7H,1H3,(H2,14,17)(H,15,20)
InChIKey: DDVAGHQEXKJINC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N
ACDLabs 12.01CC(=O)Nc1ccc(cc1)Sc1ccc2nnc(N)n2n1
Name:N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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