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BioLiP Library

PDB CCD ID: BBJ
Number of entries in BioLiP: 7
Chemical formula: C11 H13 Br F N7 O4 S
InChI: InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
InChIKey: FBKMWOJEPMPVTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F
CACTVS 3.385N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
OpenEye OEToolkits 2.0.6c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F
ACDLabs 12.01c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
Name:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
ChEMBL: CHEMBL3545369
DrugBank: DB11717
ZINC: ZINC000113208009
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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