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BioLiP

PDB CCD ID: 6FK
Number of entries in BioLiP: 0
Chemical formula: C18 H21 N6 O8 P
InChI: InChI=1S/C18H21N6O8P/c1-9(25)23(10-5-3-2-4-6-10)18-20-14-15(21-17(19)22-16(14)27)24(18)13-7-11(26)12(32-13)8-31-33(28,29)30/h2-6,11-13,26H,7-8H2,1H3,(H2,28,29,30)(H3,19,21,22,27)/t11-,12+,13+/m0/s1
InChIKey: FWJWVOKTDMVYNP-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)N(c1ccccc1)c2nc3c(n2C4CC(C(O4)COP(=O)(O)O)O)NC(=NC3=O)N
OpenEye OEToolkits 2.0.5CC(=O)N(c1ccccc1)c2nc3c(n2[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)NC(=NC3=O)N
CACTVS 3.385CC(=O)N(c1ccccc1)c2nc3C(=O)N=C(N)Nc3n2[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4
CACTVS 3.385CC(=O)N(c1ccccc1)c2nc3C(=O)N=C(N)Nc3n2[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4
Name:[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
ZINC: ZINC000584904701
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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