SEQ2FUN

BioLiP

PDB CCD ID: A1E06
Number of entries in BioLiP: 4
Chemical formula: C38 H60 O12
InChI: InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33-,34-,35-,36-,37+,38+/m1/s1
InChIKey: IAOFPTKYKOAKGZ-GHUTVYTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(CO[C@H]([C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)O)C)C)C
CACTVS 3.385CC(C)[CH](C)[C]1(C)CC[C]2(C)[CH]3CC[CH]4[C]5(C)CO[CH](O)[C]4(C[CH](OC(C)=O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C3=CC[C]2(C)[CH]1C(O)=O
CACTVS 3.385CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)CO[C@@H](O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C3=CC[C@@]2(C)[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C)C1(CCC2(C3CCC4C5(COC(C4(C3=CCC2(C1C(=O)O)C)CC(C5OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)O)C)C)C
Name:Enfumafungin
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).