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BioLiP

PDB CCD ID: JBD
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Cl2 N6 O2 S
InChI: InChI=1S/C14H14Cl2N6O2S/c1-17-12-11-13(20-14(16)19-12)22(7-18-11)6-8-5-9(15)3-4-10(8)21-25(2,23)24/h3-5,7,21H,6H2,1-2H3,(H,17,19,20)
InChIKey: VFTMKZXKNIRBJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(=O)C)Cl
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12
Name:~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
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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