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BioLiP

PDB CCD ID: AUR
Number of entries in BioLiP: 2
Chemical formula: C25 H32 O8
InChI: InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
InChIKey: QXCOFYWOWZJFEA-YJMRODJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@@H](O2)\C=C\C=C\C=C\C3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C
CACTVS 3.341CC[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C=C\C=C\C3=C(C)C(=CC(=O)O3)OC
OpenEye OEToolkits 1.5.0CCC1C2(C(C(O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C
CACTVS 3.341CC[CH]1O[C]2(C)[CH](O)[CH](O[C]1(C)[CH]2OC(C)=O)C=CC=CC=CC3=C(C)C(=CC(=O)O3)OC
ACDLabs 10.04O=C1OC(=C(C(OC)=C1)C)\C=C\C=C\C=C\C3OC2(C(OC(=O)C)C(OC2CC)(C3O)C)C
Name:AUROVERTIN B
DrugBank: DB07394
ZINC: ZINC000028539463
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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