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| Ligand ID | MOU |
| InChI | InChI=1S/C37H54O12/c1-20(2)26-15-23-16-34(18-38)25-14-13-21(3)24(25)17-35(23,36(26,34)33(43)44)19-46-32-29(41)37(30(45-5)22(4)47-32)48-27(31(42)49-37)11-9-7-6-8-10-12-28(39)40/h15,18,20-25,27,29-30,32,41H,6-14,16-17,19H2,1-5H3,(H,39,40)(H,43,44)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,34+,35+,36+,37-/m1/s1 |
| InChIKey | UDEBDAZBOLNLCQ-FTMOPRGTSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@@H](CCCCCCCC(O)=O)C(=O)O6 | | OpenEye OEToolkits 1.5.0 | CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O | | OpenEye OEToolkits 1.5.0 | C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[C@H](C(=O)O6)CCCCCCCC(=O)O)O | | CACTVS 3.341 | CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]5(C[CH]2C=C(C(C)C)[C]35C(O)=O)C=O)[CH](O)[C]16O[CH](CCCCCCCC(O)=O)C(=O)O6 | | ACDLabs 10.04 | O=CC41CC2C=C(C(C)C)C1(C(=O)O)C2(CC3C(C)CCC34)COC6OC(C)C(OC)C5(OC(=O)C(O5)CCCCCCCC(=O)O)C6O |
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| Formula | C37 H54 O12 |
| Name | (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIOXASPIRO[4 .5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CARBOXYLIC ACID;
MORINIAFUNGIN |
| ChEMBL | CHEMBL1234422 |
| DrugBank | |
| ZINC | ZINC000098209184
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| PDB chain | 2npf Chain B Residue 1901
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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