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BioLiP

PDB CCD ID: 3UM
Number of entries in BioLiP: 2
Chemical formula: C20 H30 O4
InChI: InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1
InChIKey: OKUNNUNVWSVFGB-GWXXFZPSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)(CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C
OpenEye OEToolkits 1.9.2C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C1C=C)(CCC[C@]3(C)C(=O)O)C)O)O
CACTVS 3.385C[CH]1[CH]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC=C1C=C
ACDLabs 12.01O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3
OpenEye OEToolkits 1.9.2CC1C2CC(C3(C(C2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O
Name:(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
ZINC: ZINC000263620843
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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