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BioLiP

PDB CCD ID: RP0
Number of entries in BioLiP: 1
Chemical formula: C13 H10 Br N3 O4 S
InChI: InChI=1S/C13H10BrN3O4S/c1-7-12(5-11(21-7)13(16)18)22(19,20)17-9-2-3-10(14)8(4-9)6-15/h2-5,17H,1H3,(H2,16,18)
InChIKey: KCUXIGLONPMWPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C#N)Br
CACTVS 3.385Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O
ACDLabs 12.01O=S(=O)(Nc1cc(C#N)c(Br)cc1)c1cc(oc1C)C(N)=O
Name:4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
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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