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BioLiP

PDB CCD ID: 4CW
Number of entries in BioLiP: 4
Chemical formula: C12 H12 N6 O2 S
InChI: InChI=1S/C12H12N6O2S/c1-13-21(19,20)9-4-2-3-8(5-9)18-12-10-11(15-6-14-10)16-7-17-12/h2-7,13H,1H3,(H2,14,15,16,17,18)
InChIKey: ONVDHHGLDDAZRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNS(=O)(=O)c1cccc(c1)Nc2c3c([nH]cn3)ncn2
CACTVS 3.385CN[S](=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
ACDLabs 12.01N(c1cccc(c1)S(NC)(=O)=O)c2ncnc3c2ncn3
Name:N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide
ChEMBL: CHEMBL3612641
ZINC: ZINC000146275183
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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