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- ChemComp-SPX: SPHINXOLIDE B -

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Basic information

EntryDatabase: PDB chemical components / ID: SPX
NameName: sphinxolide B
Synonyms: N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1] ...Synonyms: N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N-METHYLFORMAMIDE

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Chemical information

Composition
Formula: C53H85NO14 / Number of atoms: 153 / Formula weight: 960.24 / Formal charge: 0
Others

2aso

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SPX / Model coordinates PDB-ID: 2ASO
History
Create componentAug 30, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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\CC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(O)CC(OC)C=CC1C)C)C2O)C)C
CACTVS 3.341CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C=C[CH](C[CH](O)[CH](C)C=C[CH](C[CH](OC)[CH](C)[CH]2OC(=O)C=C(C1)[CH]2O)OC)OC)[CH](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C
OpenEye OEToolkits 1.5.0CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1O)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)OC)OC

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]1C\C(=C\C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](O)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@@H]2OC(=O)C=C(C1)[C@@H]2O)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)C
OpenEye OEToolkits 1.5.0C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2[C@H](C(=CC(=O)O2)C[C@@H](C/C(=C/C=C\C(=O)O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1O)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC)/C)OC)O)C)OC)OC

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InChI

InChI 1.03InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15-,23-20+,24-21+,26-16+,33-17+/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1

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InChIKey

InChI 1.03MINVLQAHLUCDIO-WUYLRMRFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1E,4R,5R,9S,10S,11S)-11-[(3R,5E,7Z,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl}-N-methylformamide
OpenEye OEToolkits 1.5.0N-[(E,4R,5R,9S,10S,11S)-11-[(3R,5E,7Z,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-dodec-1-enyl]-N-methyl-methanamide

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PDB entries

Showing all 1 items

PDB-2aso:
Structure of Rabbit Actin In Complex With Sphinxolide B

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