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BioLiP

PDB CCD ID: WF6
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl N3 O S
InChI: InChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKey: GOUAPQSVDRVEON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1c(nnc1S)COc2ccccc2Cl
CACTVS 3.385CC(C)n1c(S)nnc1COc2ccccc2Cl
ACDLabs 12.01Sc1nnc(COc2ccccc2Cl)n1C(C)C
Name:5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
ZINC: ZINC000011692592
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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