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MAU : Summary
Code
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MAU
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One-letter code
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X
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Molecule name
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N-METHYL KIRROMYCIN
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Synonyms
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AURODOX
1-METHYLMOCIMYCIN
ANTIBIOTIC X-5108
GOLDINODOX
GOLDINOMYCIN
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Systematic names
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Formula
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C44 H62 N2 O12
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Formal charge
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0
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Molecular weight
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810.969 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=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 |
SMILES
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CACTVS |
3.341 |
CC[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 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(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 |
Canonical SMILES
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CACTVS |
3.341 |
CC[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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | NTAHMPNXQOYXSX-WKSONYIQSA-N |
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wwPDB Information |
Atom count
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120 (58 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-03-29
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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