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BioLiP

PDB CCD ID: 2ID
Number of entries in BioLiP: 2
Chemical formula: C13 H18 I N5 O8 P2
InChI: InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
InChIKey: NMVWLEUONAKGCD-SMWKGLLFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNc1c2c(nc(n1)I)n(cn2)C3CC(C4(C3C4)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385CNc1nc(I)nc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(O)=O)C[C@H]34
OpenEye OEToolkits 1.9.2CNc1c2c(nc(n1)I)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385CNc1nc(I)nc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[C]4(CO[P](O)(O)=O)C[CH]34
ACDLabs 12.01O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O
Name:[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
ChEMBL: CHEMBL444278
ZINC: ZINC000003926308
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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