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BioLiP

PDB CCD ID: WAN
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N5 O4 S2
InChI: InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
InChIKey: FENWRHVHBZQJGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c3sc(OCC)c(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c3
OpenEye OEToolkits 1.5.0CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(sc3OCC)S(=O)(=O)N
CACTVS 3.341CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(sc3OCC)[S](N)(=O)=O
Name:5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
ChEMBL: CHEMBL1236703
DrugBank: DB08729
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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