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BioLiP

PDB CCD ID: WOZ
Number of entries in BioLiP: 1
Chemical formula: C27 H24 O7
InChI: InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3/t25-,27-/m0/s1
InChIKey: MDUGEFRGUDVHQH-BDYUSTAISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(O)cc2O[C@]3(C)Cc4cc5c(c(O)c4[C@@H](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1C3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O)C5(C)C)CC(O2)(O3)C)O
ACDLabs 12.01Cc1cc(O)cc2OC3(C)Cc4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O)C5(C)C
CACTVS 3.385Cc1cc(O)cc2O[C]3(C)Cc4cc5c(c(O)c4[CH](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1[C@H]3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O)C5(C)C)C[C@@](O2)(O3)C)O
Name:(6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
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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