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BioLiP

PDB CCD ID: VIH
Number of entries in BioLiP: 1
Chemical formula: C11 H9 Cl N4 O S2
InChI: InChI=1S/C11H9ClN4OS2/c12-7-3-6-8(19-7)9(17)15(4-5-1-2-5)10-13-14-11(18)16(6)10/h3,5H,1-2,4H2,(H,14,18)
InChIKey: ACSIYLGZFSSIBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c(sc1Cl)C(=O)N(C3=NNC(=S)N23)CC4CC4
CACTVS 3.385Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1
Name:7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one
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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