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BioLiP

PDB CCD ID: U8H
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N3 O S2
InChI: InChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)6-9-10(16)12-11(17)14-13-9/h2-5H,6H2,1H3,(H2,12,14,16,17)
InChIKey: DLNZPTRAPJQNLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1)CC1=NNC(=S)NC1=S
CACTVS 3.385COc1ccc(CC2=NNC(=S)NC2=S)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2=NNC(=S)NC2=S
Name:6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione
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)(download the PDF file).
  • 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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