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BioLiP

PDB CCD ID: 7PV
Number of entries in BioLiP: 2
Chemical formula: C13 H14 N6 O3 S2
InChI: InChI=1S/C13H14N6O3S2/c14-12-17-10-9(11(20)19-12)16-13(18-10)23-6-5-7-1-3-8(4-2-7)24(15,21)22/h1-4H,5-6H2,(H2,15,21,22)(H4,14,16,17,18,19,20)
InChIKey: CQRWHGAPSZBUKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N
ACDLabs 12.01c3(CCSc2nc1c(C(NC(N)=N1)=O)n2)ccc(cc3)S(N)(=O)=O
CACTVS 3.385NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
Name:4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
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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