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BioLiP

PDB CCD ID: HQS
Number of entries in BioLiP: 6
Chemical formula: C11 H12 Br F N6 O4 S2
InChI: InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
InChIKey: WSIGGURFGMNQNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS(N)(=O)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=NO)c2c(non2)SCCNS(=O)(=O)N)Br)F
CACTVS 3.385N[S](=O)(=O)NCCSc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
OpenEye OEToolkits 2.0.6c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F
CACTVS 3.385N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O
Name:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
ChEMBL: CHEMBL4452336
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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