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PRD_002430

Summary
Name:Darobactin 9
Formula:C49 H57 N12 O12
Fomular weight:1006.05
Component type:peptide-like
Polymer sequences:0AF, ASN, TRP, SER, LYS, SER, TRP
Non-polymer components:
BIRD class:Antibiotic
Represented as:polymer
Compound Details:The native darobactin A producer Photorhabdus khanii HGB1456 shows very limited production under laboratory cultivation conditions. Hence scientists designed heterologous expression of the darobactin biosynthetic gene cluster (BGC) in Escherichia coli. Rational design of darA variant resulted in the production of new 'non-natural' darobactin derivatives. One of the non-natural compounds, darobactin 9, was more potent than darobactin A.

ProgramVersionName
OpenEye OEToolkits3.1.0.03-[(17~{S},20~{S},23~{S},26~{S},29~{S})-17-azanyl-20-(2-azanyl-2-oxidanylidene-ethyl)-26-(hydroxymethyl)-29-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-18,21,24,27-tetrakis(oxidanylidene)-6-oxa-2,13,19,22,25,28-hexazahexacyclo[29.3.1.0^{4,34}.0^{5,23}.0^{7,12}.0^{11,15}]pentatriaconta-1(34),3,7,9,11,14,31(35),32-octaen-30-yl]propylazanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.385N[C@H]1Cc2c[nH]c3c(O[C@H]4[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](CCC[NH3+])c5ccc6c([nH]cc46)c5)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(O)=O)cccc23
SMILESCACTVS3.385N[CH]1Cc2c[nH]c3c(O[CH]4[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](CCC[NH3+])c5ccc6c([nH]cc46)c5)C(=O)N[CH](CO)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(O)=O)cccc23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3C(c4ccc5c(c4)[nH]cc5C6[C@@H](C(=O)N[C@H](C(=O)N3)CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7c[nH]c8c7cccc8O6)N)CC(=O)N)CCC[NH3+]
SMILESOpenEye OEToolkits3.1.0.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CO)NC(=O)C3C(c4ccc5c(c4)[nH]cc5C6C(C(=O)NC(C(=O)N3)CO)NC(=O)C(NC(=O)C(Cc7c[nH]c8c7cccc8O6)N)CC(=O)N)CCC[NH3+]

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PDB entries from 2024-06-12

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