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- ChemComp-ULA: ULAPUALIDE A -

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Basic information

EntryDatabase: PDB chemical components / ID: ULA
NameName: ulapualide A

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Chemical information

Composition
Formula: C46H66N4O13 / Number of atoms: 129 / Formula weight: 883.035 / Formal charge: 0
Others

1s22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ULA / Model coordinates PDB-ID: 1S22
History
Create componentFeb 9, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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=C(OC(C(/C=C\N(C)CO)C)C(C(=O)CCC(C)C(OC)CC4OC(=O)CC(O)CCCC(=O)CC(c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C)C)C)C
CACTVS 3.341CO[CH](C[CH]1OC(=O)C[CH](O)CCCC(=O)C[CH](C)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](OC)[CH]1C)n4)[CH](C)CCC(=O)[CH](C)C(OC(C)=O)C(C)C=CN(C)CO
OpenEye OEToolkits 1.5.0CC1CC(=O)CCCC(CC(=O)OC(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc1co4)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)CO)OC(=O)C)OC)O

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SMILES CANONICAL

CACTVS 3.341CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCCC(=O)C[C@H](C)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)[C@@H](C)CCC(=O)[C@@H](C)C(OC(C)=O)C(C)C=CN(C)CO
OpenEye OEToolkits 1.5.0C[C@H]1CC(=O)CCC[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\c2nc(co2)-c3nc(co3)-c4nc1co4)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@@H](C)[C@H]([C@H](C)C=C[N@](C)CO)OC(=O)C)OC)O

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InChI

InChI 1.03InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1

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InChIKey

InChI 1.03DIOFXPZEAVIPDB-GSMFZUCRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,6S,7S)-8-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-{3-[(hydroxymethyl)(methyl)amino]-1-methylprop-2-en-1-yl}-7-methoxy-2,6-dimethyl-3-oxooctyl acetate

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PDB entries

Showing all 1 items

PDB-1s22:
Absolute Stereochemistry of Ulapualide A

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