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BioLiP

PDB CCD ID: 5VD
Number of entries in BioLiP: 2
Chemical formula: C21 H18 O9
InChI: InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21+/m0/s1
InChIKey: ZBSRQGXAWDQXFX-SBOBAANCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O
CACTVS 3.385COC(=O)[CH]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[CH](O)C[C]1(C)O
OpenEye OEToolkits 2.0.4CC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)C1C(=O)OC)O)O
OpenEye OEToolkits 2.0.4C[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)[C@H]1C(=O)OC)O)O
Name:methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
ZINC: ZINC000014684524
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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