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BioLiP

PDB CCD ID: KFQ
Number of entries in BioLiP: 2
Chemical formula: C9 H6 N4 O S
InChI: InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
InChIKey: WDUVQRMZWGBWJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc-2c(c1)NC(=O)c3n2c(nn3)S
CACTVS 3.370Sc1nnc2n1c3ccccc3NC2=O
ACDLabs 12.01O=C3Nc1c(cccc1)n2c3nnc2S
Name:1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
ChEMBL: CHEMBL1541468
ZINC: ZINC000100434814
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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