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BioLiP Library

PDB CCD ID: 9FR
Number of entries in BioLiP: 4
Chemical formula: C25 H32 O5
InChI: InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
InChIKey: CALHDWXNCZWYDF-MZTDULQMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O
OpenEye OEToolkits 2.0.6CC1=C2C(CC3C4(CCC(=O)C(C4CCC3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C
ACDLabs 12.01C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O
CACTVS 3.385CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O
OpenEye OEToolkits 2.0.6CC1=C2[C@](C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C
Name:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione;
Preandiloid B
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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