VBN

(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide

Created: 2011-04-06
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count4
Bond Count94
Aromatic Bond Count18
2D diagram of VBN
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Chemical Component Summary

Name(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
Synonymsvibriobactin
Systematic Name (OpenEye OEToolkits)(4S,5R)-2-(2,3-dihydroxyphenyl)-N-[3-[(2,3-dihydroxyphenyl)carbonylamino]propyl]-N-[3-[[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
FormulaC35 H39 N5 O11
Molecular Weight705.711
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)C2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc(O)c5O
SMILESCACTVS3.370C[CH]1OC(=N[CH]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[CH]3N=C(O[CH]3C)c4cccc(O)c4O)c5cccc(O)c5O
SMILESOpenEye OEToolkits1.7.0CC1C(N=C(O1)c2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c3O)O)C(=O)C4C(OC(=N4)c5cccc(c5O)O)C
Canonical SMILESCACTVS3.370 C[C@H]1OC(=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c3O)O)C(=O)[C@@H]4[C@H](OC(=N4)c5cccc(c5O)O)C
InChIInChI1.03 InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19-,26+,27+/m1/s1
InChIKeyInChI1.03 LLMKLMMXMOTPRU-QCOILQKOSA-N

Related Resource References

Resource NameReference
PubChem 135914595