WGR

dideoxymycobactin-838

Created: 2021-08-27
Last modified:  2022-05-18

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Chemical Details

Formal Charge0
Atom Count135
Chiral Atom Count4
Bond Count137
Aromatic Bond Count6
2D diagram of WGR
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Chemical Component Summary

Namedideoxymycobactin-838
Synonyms(2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
Systematic Name (OpenEye OEToolkits)[(2~{R})-4-oxidanylidene-4-[[(3~{S})-2-oxidanylideneazepan-3-yl]amino]butan-2-yl] (2~{S})-2-[[(4~{S})-2-(2-hydroxyphenyl)-4-methyl-5~{H}-1,3-oxazol-4-yl]carbonylamino]-6-[[(~{Z})-icos-2-enoyl]amino]hexanoate
FormulaC47 H75 N5 O8
Molecular Weight838.127
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C(=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1)c1ccccc1O
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCC=CC(=O)NCCCC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3ccccc3O)C
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@]2(COC(=N2)c3ccccc3O)C
InChIInChI1.03 InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1
InChIKeyInChI1.03 JLBSVDZUWJLOCF-ZLKQSCCRSA-N

Related Resource References

Resource NameReference
PubChem 136029221