PRD_000117

ARYLOMYCIN A2

Created:2012-02-08
Last modified:  2023-09-20

PRD_000117 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3IIQ.

Chemical Details

Formal Charge0
Atom Count119
Chiral Atom Count5
Bond Count121
Aromatic Bond Count12
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Chemical Component Summary

NameARYLOMYCIN A2
Systematic Name (OpenEye OEToolkits)n/a
FormulaC42 H60 N6 O11
Molecular Weight824.959
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(C)C(C(=O)NC(C(=O)NCC(=O)N(C)C2c3ccc(O)c(c1c(O)ccc(c1)CC(C(=O)O)NC(=O)C(NC2=O)C)c3)C)CO)CCCCCCCCC(C)C
SMILESCACTVS3.370CC(C)CCCCCCCCC(=O)N(C)[CH](CO)C(=O)N[CH](C)C(=O)NCC(=O)N(C)[CH]1C(=O)N[CH](C)C(=O)N[CH](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(=O)NC(Cc2ccc(c(c2)-c3cc(ccc3O)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O
Canonical SMILESCACTVS3.370 CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1C(=O)N[C@@H](Cc2ccc(c(c2)-c3cc(ccc3O)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O
InChIInChI1.03 InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32+,37+/m1/s1
InChIKeyInChI1.03 YFSXYWAZCKMYJN-BQYHBYHYSA-N

Related Resource References

Resource NameReference
PubChem 9988024
ChEMBL CHEMBL1231055