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BioLiP

PDB CCD ID: 2V4
Number of entries in BioLiP: 3
Chemical formula: C19 H14 O6
InChI: InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1
InChIKey: JJOLHRYZQSDLSA-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23
OpenEye OEToolkits 1.7.6C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O)O)O
ACDLabs 12.01O=C2c4c(C(=O)c3c1C(=O)CC(O)(C)Cc1cc(O)c23)cccc4O
OpenEye OEToolkits 1.7.6CC1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O)O)O
CACTVS 3.385C[C]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23
Name:rabelomycin;
(3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione
ChEMBL: CHEMBL2164969
ZINC: ZINC000004654730
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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