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- ChemComp-F7Z: (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: F7Z
NameName: (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione
Synonyms: epoxyikarugamycin

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Chemical information

Composition
Formula: C29H38N2O5 / Number of atoms: 74 / Formula weight: 494.622 / Formal charge: 0
Others

8jua

Type: non-polymer / PDB classification: HETAIN / Three letter code: F7Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JUA
History
Create componentJun 29, 2023
Initial releaseNov 15, 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 3.385CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3[CH]6O[CH]6[CH]12)C5=O)O
OpenEye OEToolkits 2.0.7CCC1C(CC2C1C3C(O3)C4C2CC5C4CC=CC(=O)NCCCC6C(=O)C(=C(C=C5)O)C(=O)N6)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C=C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@@H]4[C@H]3[C@@H]6O[C@@H]6[C@@H]12)C5=O)O
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@@H](C[C@H]2[C@H]1[C@@H]3[C@@H](O3)[C@H]4[C@@H]2C[C@@H]/5[C@@H]4C/C=C\C(=O)NCCC[C@H]6C(=O)/C(=C(\C=C5)/O)/C(=O)N6)C

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InChI

InChI 1.06InChI=1S/C29H38N2O5/c1-3-16-14(2)12-18-19-13-15-9-10-21(32)25-26(34)20(31-29(25)35)7-5-11-30-22(33)8-4-6-17(15)24(19)28-27(36-28)23(16)18/h4,8-10,14-20,23-24,27-28,32H,3,5-7,11-13H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,10-9+,25-21-/t14-,15-,16-,17+,18-,19-,20+,23+,24-,27-,28+/m1/s1

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InChIKey

InChI 1.06XVOOQLPJKAEVAZ-CGBNOSMTSA-N

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PDB entries

Showing all 1 items

PDB-8jua:
Multifunctional cytochrome P450 enzyme IkaD from Streptomyces sp. ZJ306, in complex with epoxyikarugamycin

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