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BioLiP

PDB CCD ID: 1TJ
Number of entries in BioLiP: 2
Chemical formula: C19 H12 O5
InChI: InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,20-21H,7H2,1H3
InChIKey: DFEGERWDHVCALR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C3=O)c1
ACDLabs 12.01O=C2C4=C(C(=O)c1c(O)cccc12)C(=O)Cc3cc(cc(O)c34)C
OpenEye OEToolkits 1.7.6Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=O
Name:1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione;
11-DEOXY-6-OXYLANDOMYCINONE
ZINC: ZINC000103522380
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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