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BioLiP

PDB CCD ID: P7Q
Number of entries in BioLiP: 2
Chemical formula: C20 H16 O6
InChI: InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1
InChIKey: LQIPGPPZCXJWKY-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O
OpenEye OEToolkits 2.0.7C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O
CACTVS 3.385COc1cccc2C(=O)c3c4C(=O)C[C@](C)(O)Cc4cc(O)c3C(=O)c12
Name:(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
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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