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BioLiP

PDB CCD ID: N8Q
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N4 O S
InChI: InChI=1S/C12H14N4OS/c18-12-15-14-11(9-3-1-5-13-7-9)16(12)8-10-4-2-6-17-10/h1,3,5,7,10H,2,4,6,8H2,(H,15,18)/t10-/m0/s1
InChIKey: UPESTZWCQNGAJI-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385S=C1NN=C(N1C[C@@H]2CCCO2)c3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cnc1)C2=NNC(=S)N2C[C@@H]3CCCO3
CACTVS 3.385S=C1NN=C(N1C[CH]2CCCO2)c3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cnc1)C2=NNC(=S)N2CC3CCCO3
Name:4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione
ZINC: ZINC000006926613
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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