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PRD_002330

Summary
Name:Darobactin
Formula:C47 H56 N11 O12
Fomular weight:967.014
Component type:peptide-like
Polymer sequences:TRP, ASN, UX8, SER, LYS, SER, PHE
Non-polymer components:
BIRD class:Antibiotic
Represented as:polymer

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](Cc7ccccc7)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](Cc7ccccc7)C(O)=O)cccc23
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2C(c3ccc4c(c3)[nH]cc4[C@@H]5[C@@H](C(=O)N[C@H](C(=O)N2)CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6c[nH]c7c6cccc7O5)N)CC(=O)N)CCC[NH3+]
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C(CO)NC(=O)C2C(c3ccc4c(c3)[nH]cc4C5C(C(=O)NC(C(=O)N2)CO)NC(=O)C(NC(=O)C(Cc6c[nH]c7c6cccc7O5)N)CC(=O)N)CCC[NH3+]

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数据于2024-11-06公开中

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