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BioLiP

PDB CCD ID: ODN
Number of entries in BioLiP: 17
Chemical formula: C20 H30 O6
InChI: InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h9-13,15-16,21,23-25H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,15-,16+,18-,19+,20-/m1/s1
InChIKey: RWELMBQGCLVKOE-ZJOCIWLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@@]([C@]3([C@@H]2O)C1=O)([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O
CACTVS 3.385C[CH]1[CH]2CC[CH]3[C]45CO[C](O)([CH](O)[CH]4C(C)(C)CC[CH]5O)[C]3([CH]2O)C1=O
ACDLabs 12.01O=C2C(C)C4CCC3C51C(C(O)C(O)(OC1)C23C4O)C(CCC5O)(C)C
CACTVS 3.385C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O
OpenEye OEToolkits 1.9.2CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5O)(C)C)O)O
Name:(1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one
ZINC: ZINC000263621003
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).
  • 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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