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BioLiP

PDB CCD ID: Q2J
Number of entries in BioLiP: 1
Chemical formula: C22 H21 I N6 O4 S2
InChI: InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27)
InChIKey: VMPXUKCASNDBMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5
ACDLabs 12.01C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I
CACTVS 3.385Nc1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5OCOc5cc4I)nc12
Name:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
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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