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BioLiP

PDB CCD ID: DBK
Number of entries in BioLiP: 1
Chemical formula: C34 H52 O10
InChI: InChI=1S/C34H52O10/c1-8-10-11-12-13-14-15-16-17-18-27(36)42-26-20-32(6,44-23(5)35)24-19-25(41-30(37)21(3)9-2)22(4)28(24)29-34(26,40)33(7,39)31(38)43-29/h9,24-26,29,39-40H,8,10-20H2,1-7H3/b21-9-/t24-,25+,26-,29-,32-,33+,34+/m0/s1
InChIKey: PTOLDSROGFHZGU-VFCZBPRFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O)C
CACTVS 3.370CCCCCCCCCCCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]13O)C
OpenEye OEToolkits 1.7.0CCCCCCCCCCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
OpenEye OEToolkits 1.7.0CCCCCCCCCCCC(=O)OC1CC(C2CC(C(=C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
ACDLabs 12.01O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCCCCCCCCCC)C2(O)C3(O)C)C)C
Name:(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
ZINC: ZINC000058632934
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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