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BioLiP

PDB CCD ID: FUG
Number of entries in BioLiP: 3
Chemical formula: C26 H36 O7
InChI: InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20-,23-,24+,25-,26+/m1/s1
InChIKey: XXVWUXWNPOXVQB-ZFSLZHKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
OpenEye OEToolkits 1.5.0CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)C=C\C=C\C=C\C=C\C(=O)O)OC)C
CACTVS 3.341CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O
CACTVS 3.341CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O
ACDLabs 10.04O=C(O)\C=C\C=C\C=C\C=C\C(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C
Name:FUMAGILLIN
ZINC: ZINC000015295075
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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