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BioLiP

PDB CCD ID: IW0
Number of entries in BioLiP: 2
Chemical formula: C14 H15 Cl N6 O2 S
InChI: InChI=1S/C14H15ClN6O2S/c1-16-12-11-13(19-14(15)18-12)21(8-17-11)7-9-5-3-4-6-10(9)20-24(2,22)23/h3-6,8,20H,7H2,1-2H3,(H,16,18,19)
InChIKey: OHTLTHBFWIOGEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NS(=O)(=O)C
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O)=O)cnc12
Name:~{N}-[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)(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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