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- ChemComp-MVI: Mycinamicin VI -

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Basic information

EntryDatabase: PDB chemical components / ID: MVI
NameName: Mycinamicin vi
Synonyms: [(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-beta-D-allopyranoside

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Chemical information

Composition
Formula: C35H57NO11 / Number of atoms: 104 / Formula weight: 667.827 / Formal charge: 0
Others

3ssn

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: MVI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SSN
History
Create componentAug 16, 2011
Modify synonymsMar 13, 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

ACDLabs 12.01O=C3C=CC=CC(COC1OC(C(O)C(O)C1O)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]3O
OpenEye OEToolkits 1.7.2CCC1C(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)O

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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]3O
OpenEye OEToolkits 1.7.2CC[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)O

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InChI

InChI 1.03InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1

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InChIKey

InChI 1.03ORPUAOXOPLNKNG-GEUQSOIWSA-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-beta-D-allopyranoside
OpenEye OEToolkits 1.7.2(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-5,7,9-trimethyl-15-[[(2R,3R,4R,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

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PDB entries

Showing all 3 items

PDB-3ssn:
MycE Methyltransferase from the Mycinamycin Biosynthetic Pathway in Complex with Mg, SAH, and Mycinamycin VI

PDB-4x7w:
MycF mycinamicin III 3'-O-methyltransferase (E35Q, E139A variant) in complex with Mg, SAH and mycinamicin VI (MycE substrate)

PDB-4x81:
MycF mycinamicin III 3'-O-methyltransferase (E35Q, M56A, E139A variant) in complex with Mg, SAH and mycinamicin VI (MycE substrate)

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