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BioLiP

PDB CCD ID: X5D
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N7 O12 P2
InChI: InChI=1S/C20H25N7O12P2/c21-20-25-17-14(18(29)26-20)24-8-27(17)19-16-15(28)12(37-19)6-35-40(30,31)38-11-4-10(36-13-1-2-22-7-23-13)3-9(11)5-34-41(32,33)39-16/h1-2,7-12,15-16,19,28H,3-6H2,(H,30,31)(H,32,33)(H3,21,25,26,29)/t9-,10-,11+,12-,15-,16-,19-/m1/s1
InChIKey: IQDCEFNXFAZHCY-SECPXAEJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5C[CH](C[CH]5CO[P](O)(=O)O[CH]3[CH]4O)Oc6ccncn6
ACDLabs 12.01c1nc6c(n1C5C3C(C(COP(O)(OC2CC(CC2COP(=O)(O3)O)Oc4ncncc4)=O)O5)O)N=C(NC6=O)N
OpenEye OEToolkits 2.0.7c1cncnc1O[C@@H]2C[C@@H]3COP(=O)(O[C@@H]4[C@@H]([C@@H](COP(=O)(O[C@H]3C2)O)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)Oc6ccncn6
OpenEye OEToolkits 2.0.7c1cncnc1OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)O)OC4n5cnc6c5N=C(NC6=O)N)O)O
Name:(2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
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)(download the PDF file).
  • 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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