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- ChemComp-VSR: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSR
NameName: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(E)-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6a,7,8,9b- ...Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[6-[4-[(E)-phenyldiazenyl]phenyl]hexanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
Synonyms: photoswitch-thapsigargin derivative AzTG-6

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Chemical information

Composition
Formula: C48H62N2O12 / Number of atoms: 124 / Formula weight: 859.012 / Formal charge: 0
Others

8owl

Type: non-polymer / PDB classification: HETAIN / Three letter code: VSR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OWL
History
Create componentMay 3, 2023
Initial releaseJun 21, 2023
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

CACTVS 3.385CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc5)C
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc5)(C(C(=O)O3)(C)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCc4ccc(cc4)N=Nc5ccccc5)C
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCc4ccc(cc4)/N=N/c5ccccc5)([C@](C(=O)O3)(C)O)O

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InChI

InChI 1.06InChI=1S/C48H62N2O12/c1-8-10-11-12-18-24-38(53)59-42-40-39(31(4)41(42)60-44(54)30(3)9-2)43-48(57,47(7,56)45(55)61-43)36(29-46(40,6)62-32(5)51)58-37(52)23-19-13-15-20-33-25-27-35(28-26-33)50-49-34-21-16-14-17-22-34/h9,14,16-17,21-22,25-28,36,40-43,56-57H,8,10-13,15,18-20,23-24,29H2,1-7H3/b30-9-,50-49+/t36-,40+,41-,42-,43-,46-,47+,48+/m0/s1

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InChIKey

InChI 1.06DZFGRNCYNKCTIQ-YTQZFJLWSA-N

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PDB entries

Showing all 1 items

PDB-8owl:
SR Ca(2+)-ATPase in the E2 state complexed with the photoswitch-thapsigargin derivative AzTG-6

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