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BioLiP

PDB CCD ID: LD5
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N6 O2 S
InChI: InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)
InChIKey: KGGMBTYAIOMGPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1
OpenEye OEToolkits 2.0.7C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N
Name:4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
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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