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BioLiP

PDB CCD ID: AKV
Number of entries in BioLiP: 4
Chemical formula: C22 H22 O8
InChI: InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
InChIKey: SIHNJMGWRHPFAZ-XHDPSFHLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[CH](O)C[CH](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
CACTVS 3.341CC[C@H](O)C[C@@H](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
OpenEye OEToolkits 1.5.0CCC(CC(c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)CC(=O)OC)O)O
ACDLabs 10.04O=C2c1cccc(O)c1C(=O)c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC
OpenEye OEToolkits 1.5.0CCC(C[C@H](c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)CC(=O)OC)O)O
Name:{3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE;
DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
DrugBank: DB04624
ZINC: ZINC000012504442
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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