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BioLiP

PDB CCD ID: 9FU
Number of entries in BioLiP: 4
Chemical formula: C25 H30 O5
InChI: InChI=1S/C25H30O5/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/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
InChIKey: ZKKBNTCAKNMLLQ-MZTDULQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C2[C@](CC3[C@@](O2)(CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)(C5=C(C1=O)C(=O)OC5)C
CACTVS 3.385CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)C=C[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O
OpenEye OEToolkits 2.0.6CC1=C2C(CC3C(O2)(CCC4C3(C=CC(=O)C4(C)C)C)C)(C5=C(C1=O)C(=O)OC5)C
CACTVS 3.385CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O
ACDLabs 12.01C1(=O)C=CC2(C(C1(C)C)CCC5(C)C2CC4(C3=C(C(OC3)=O)C(C(=C4O5)C)=O)C)C
Name:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione;
Preandiloid C
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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