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BioLiP

PDB CCD ID: WON
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N3 O3 S
InChI: InChI=1S/C11H9N3O3S/c15-10-7(13-14-11(18)12-10)3-6-1-2-8-9(4-6)17-5-16-8/h1-2,4H,3,5H2,(H2,12,14,15,18)
InChIKey: ATKLJSCKYYOCDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2
CACTVS 3.385Oc1nc(S)nnc1Cc2ccc3OCOc3c2
ACDLabs 12.01Oc1nc(S)nnc1Cc1ccc2OCOc2c1
Name:6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol
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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