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BioLiP Library

PDB CCD ID: 8JG
Number of entries in BioLiP: 3
Chemical formula: C20 H32 O4
InChI: InChI=1S/C20H32O4/c1-17-7-4-8-18(2,16(22)23)14(17)9-15(21)20-10-12(5-6-13(17)20)19(3,24)11-20/h12-15,21,24H,4-11H2,1-3H3,(H,22,23)/t12-,13+,14+,15-,17+,18-,19-,20-/m1/s1
InChIKey: HLTDMBIYZSPLMR-ONIYAHANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(O)C[C]23C[CH]1CC[CH]2[C]4(C)CCC[C](C)([CH]4C[CH]3O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C(=O)O
ACDLabs 12.01C43CC(O)C12CC(O)(C(C1)CCC2C3(C)CCCC4(C)C(=O)O)C
OpenEye OEToolkits 2.0.6CC12CCCC(C1CC(C34C2CCC(C3)C(C4)(C)O)O)(C)C(=O)O
CACTVS 3.385C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C[C@H]3O)C(O)=O
Name:(7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18-oic acid
ZINC: ZINC000584905379
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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