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BioLiP Library

PDB CCD ID: 8K1
Number of entries in BioLiP: 2
Chemical formula: C30 H42 N5 O10 P
InChI: InChI=1S/C30H42N5O10P/c1-27-5-4-6-28(2,17(27)8-18(36)30-9-14-7-15(22(27)30)44-29(14,3)11-30)26(39)45-46(40,41)42-10-16-20(37)21(38)25(43-16)35-13-34-19-23(31)32-12-33-24(19)35/h12-18,20-22,25,36-38H,4-11H2,1-3H3,(H,40,41)(H2,31,32,33)/t14-,15+,16-,17+,18-,20-,21-,22+,25-,27-,28-,29+,30+/m1/s1
InChIKey: FXLLSKDPBMRMHG-INWXLQENSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(C)(CCCC2(C1CC(C34C2C5CC(C3)C(C)(C4)O5)O)C)C(OP(O)(=O)OCC6C(O)C(O)C(O6)n7cnc8c7ncnc8N)=O
OpenEye OEToolkits 2.0.6C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C@](C4)(O5)C)O)(C)C(=O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O
CACTVS 3.385C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@]5(C)CCC[C@](C)([C@H]5C[C@H]4O)C(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78
CACTVS 3.385C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C]5(C)CCC[C](C)([CH]5C[CH]4O)C(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78
OpenEye OEToolkits 2.0.6CC12CCCC(C1CC(C34C2C5CC(C3)C(C4)(O5)C)O)(C)C(=O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O
Name:5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine
ZINC: ZINC000584905492
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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