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- ChemComp-AP8: (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AP8
NameName: (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(acetyloxy)-6-[(N,N-dimethylalanyl)oxy]-11-[formyl(met
Synonyms: APLYRONINE A

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Chemical information

Composition
Formula: C59H101N3O14 / Number of atoms: 177 / Formula weight: 1076.445 / Formal charge: 0
Others

1wua

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AP8 / Model coordinates PDB-ID: 1WUA
History
Create componentDec 17, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=CN(\C=C\C(C)C(OC(=O)C)C(C)C(OC(=O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC=CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC)C(=CCC(CC(OC)C=CC1)C)C)C
CACTVS 3.341COC[CH](N(C)C)C(=O)O[CH]1CC=CC=CC(=O)O[CH](CC=C[CH](C[CH](C)CC=C(C)[CH](CC[CH](C)[CH](O)[CH]1C)OC)OC)[CH](C)[CH](O)[CH](C)CC[CH](OC(=O)[CH](C)N(C)C)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(C)C=O
OpenEye OEToolkits 1.5.0CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C=CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(C)N(C)C)O)OC)C)C)OC

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SMILES CANONICAL

CACTVS 3.341COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C=C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@@H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C)N(C)C)O)OC)C)/C)OC

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InChI

InChI 1.03InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1

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InChIKey

InChI 1.03JMXMEKJLQWJRHY-GDEZZODWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-[(N,N-dimethyl-L-alanyl)oxy]-11-[formyl(methyl)amino]-2-hydroxy-1,3,7,9-tetramethylundec-10-en-1-yl}-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate
OpenEye OEToolkits 1.5.0[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[(2S)-2-dimethylaminopropanoyl]oxy-3-hydroxy-12-(methanoyl-methyl-amino)-4,8,10-trimethyl-dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-dimethylamino-3-methoxy-propanoate

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PDB entries

Showing all 1 items

PDB-1wua:
The structure of Aplyronine A-actin complex

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