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- ChemComp-MYV: MYCINAMICIN V -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MYV
NameName: mycinamicin V

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Chemical information

Composition
Formula: C37H61NO12 / Number of atoms: 111 / Formula weight: 711.88 / Formal charge: 0
Others

2y5n

Type: non-polymer / PDB classification: HETAIN / Three letter code: MYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y5N
History
Create componentJan 15, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / NMRShiftDB / PubChem / ZINC / 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 3.352CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[C]1(O)CO[CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC
OpenEye OEToolkits 1.6.1CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(COC3C(C(C(C(O3)C)O)OC)OC)O

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SMILES CANONICAL

CACTVS 3.352CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@]1(O)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC
OpenEye OEToolkits 1.6.1CC[C@@H]1[C@](\C=C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](\C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)O

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InChI

InChI 1.03InChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+/t21-,22+,23-,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1

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InChIKey

InChI 1.03YZYNKVRRUWKKRX-JGPZLTFNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

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PDB entries

Showing all 2 items

PDB-2y5n:
Structure of the mixed-function P450 MycG in complex with mycinamicin V in P21 space group

PDB-4aw3:
Structure of the mixed-function P450 MycG F286V mutant in complex with mycinamicin V in P1 space group

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