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- ChemComp-MOU: (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MOU
NameName: (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
Synonyms: MORINIAFUNGIN

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Chemical information

Composition
Formula: C37H54O12 / Number of atoms: 103 / Formula weight: 690.817 / Formal charge: 0
Others

2npf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MOU / Model coordinates PDB-ID: 2NPF
History
Create componentNov 2, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=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
CACTVS 3.341CO[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
OpenEye OEToolkits 1.5.0CC1CCC2C1CC3(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

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SMILES CANONICAL

CACTVS 3.341CO[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 1.5.0C[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UDEBDAZBOLNLCQ-FTMOPRGTSA-N

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PDB entries

Showing all 1 items

PDB-2npf:
Structure of eEF2 in complex with moriniafungin

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