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- ChemComp-ZM3: MYCINAMICIN III -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ZM3
NameName: mycinamicin iii

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Chemical information

Composition
Formula: C36H59NO11 / Number of atoms: 107 / Formula weight: 681.854 / Formal charge: 0
Others

2yca

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZM3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YCA
History
Create componentJan 19, 2011
Modify nameJan 27, 2011
Other modificationMar 8, 2011
Modify nameMar 8, 2011
Modify formulaMar 8, 2011
Modify model coordinates codeMar 14, 2011
Other modificationMar 14, 2011
Modify descriptorJun 4, 2011
Other modificationJan 18, 2013
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 12.01O=C3C=CC=CC(COC1OC(C(O)C(O)C1OC)C)C(OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC3C)CC
CACTVS 3.370CC[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[CH]1CO[CH]3O[CH](C)[CH](O)[CH](O)[CH]3OC
OpenEye OEToolkits 1.7.6CCC1C(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)O)OC

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SMILES CANONICAL

CACTVS 3.370CC[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@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3OC
OpenEye OEToolkits 1.7.6CC[C@@H]1[C@H](/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)O)OC

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InChI

InChI 1.03InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1

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InChIKey

InChI 1.03FPIDCOOKEJFXFI-WKUFBULYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside
OpenEye OEToolkits 1.7.6(3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4,5-bis(oxidanyl)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 4 items

PDB-2y5z:
Mixed-function P450 MycG in complex with mycinamicin III in C2221 space group

PDB-2yca:
Mixed-function P450 MycG in complex with mycinamicin III in P21212 space group

PDB-4x7u:
MycF mycinamicin III 3'-O-methyltransferase in complex with Mg, SAH and mycinamicin III (substrate)

PDB-4x7z:
MycF mycinamicin III 3'-O-methyltransferase (E35Q, M56A, E139A variant) in complex with Mg, SAH and mycinamicin III (substrate)

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