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- ChemComp-H3X: methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})... -

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Basic information

EntryDatabase: PDB chemical components / ID: H3X
NameName: methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro- ...Name: methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate

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Chemical information

Composition
Formula: C26H38O6 / Number of atoms: 70 / Formula weight: 446.576 / Formal charge: 0
Others

7de2

Type: non-polymer / PDB classification: HETAIN / Three letter code: H3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DE2
History
Create componentNov 2, 2020
Initial releaseJul 14, 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

CACTVS 3.385COC(=O)[CH]1[CH](C)[C]2(C)C[C]3(OC2=C(C)C1=O)[CH](C)CC[CH]4C(C)(C)OC(=O)CC[C]34C
OpenEye OEToolkits 2.0.7CC1CCC2C(OC(=O)CCC2(C13CC4(C(C(C(=O)C(=C4O3)C)C(=O)OC)C)C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]4C(C)(C)OC(=O)CC[C@]34C
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4([C@H]([C@@H](C(=O)C(=C4O3)C)C(=O)OC)C)C)(CCC(=O)OC2(C)C)C

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InChI

InChI 1.03InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1

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InChIKey

InChI 1.03GUSKPTPZRRTGAQ-IGZQQFENSA-N

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PDB entries

Showing all 3 items

PDB-7de2:
iron and alpha-ketoglutarate-dependent endoperoxidase NvfI

PDB-7emz:
iron and alpha-ketoglutarate-dependent endoperoxidase NvfI W199F variant

PDB-7enb:
iron and alpha-ketoglutarate-dependent endoperoxidase NvfI with different conformation

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