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- ChemComp-MAU: N-METHYL KIRROMYCIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MAU
NameName: N-methyl kirromycin
Synonyms: AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINODOX; GOLDINOMYCIN
Commentantibiotic*YM

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Chemical information

Composition
Formula: C44H62N2O12 / Number of atoms: 120 / Formula weight: 810.969 / Formal charge: 0
Others

1ha3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MAU / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1HA3
History
Create componentMar 29, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C1N(C=CC(O)=C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O)C(C)C(OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C=C\C=C/C)C(C(O)C3O)(C)C)\C)C)C
CACTVS 3.341CC[CH](C(=O)NCC=CC=C(C)[CH](OC)[CH](C)[CH]1O[CH](C=CC=CC=C(C)C(=O)C2=C(O)C=CN(C)C2=O)[CH](O)[CH]1O)[C]3(O)O[CH](C=CC=CC)C(C)(C)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C(=O)NC/C=C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0CC[C@H](C(=O)NC\C=C\C=C(/C)\[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)\C=C\C=C\C=C(/C)\C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)\C=C\C=C/C)(C)C)O)O)O

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InChI

InChI 1.03InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

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InChIKey

InChI 1.03NTAHMPNXQOYXSX-WKSONYIQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-N-[(2E,4E,6S,7R)-7-{(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]tetrahydrofuran-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-pyridin-3-yl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide

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PDB entries

Showing all 2 items

PDB-1ha3:
ELONGATION FACTOR TU IN COMPLEX WITH aurodox

PDB-4v68:
T. thermophilus 70S ribosome in complex with mRNA, tRNAs and EF-Tu.GDP.kirromycin ternary complex, fitted to a 6.4 A Cryo-EM map.

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