PRD_000225

GE2270a

Created:2012-02-03
Last modified:  2023-09-20

PRD_000225 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1D8T.

Chemical Details

Formal Charge0
Atom Count145
Chiral Atom Count7
Bond Count155
Aromatic Bond Count6

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Chemical Component Summary

NameGE2270a
FormulaC56 H58 N15 O10 S6
Molecular Weight1,293.544
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.370CNC(=O)C[CH]1NC(=O)c2csc(n2)[CH]3CC[C](=[N]=[C]3c4csc(n4)c5csc(n5)[CH](NC(=O)CNC(=O)c6nc(sc6COC)[CH](NC(=O)c7nc1sc7C)C(C)C)[CH](O)c8ccccc8)c9scc(n9)C%10=N[CH](CO%10)C(=O)N%11CCC[CH]%11C(N)=O
SMILESOpenEye OEToolkits1.7.6Cc1c2nc(s1)C(NC(=O)c3csc(n3)C4CCC(=[N]=C4c5csc(n5)-c6csc(n6)C(NC(=O)CNC(=O)c7c(sc(n7)C(NC2=O)C(C)C)COC)C(c8ccccc8)O)c9nc(cs9)C1=NC(CO1)C(=O)N1CCCC1C(=O)N)CC(=O)NC
Canonical SMILESCACTVS3.370 CNC(=O)C[C@@H]1NC(=O)c2csc(n2)[C@H]3CC[C](=[N]=[C]3c4csc(n4)c5csc(n5)[C@@H](NC(=O)CNC(=O)c6nc(sc6COC)[C@@H](NC(=O)c7nc1sc7C)C(C)C)[C@H](O)c8ccccc8)c9scc(n9)C%10=N[C@@H](CO%10)C(=O)N%11CCC[C@H]%11C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c2nc(s1)[C@@H](NC(=O)c3csc(n3)[C@@H]4CCC(=[N]=C4c5csc(n5)-c6csc(n6)[C@@H](NC(=O)CNC(=O)c7c(sc(n7)[C@@H](NC2=O)C(C)C)COC)[C@@H](c8ccccc8)O)c9nc(cs9)C1=N[C@@H](CO1)C(=O)N1CCC[C@H]1C(=O)N)CC(=O)NC
InChIInChI1.03 InChI=1S/C56H58N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,20-24,27,29-30,35,39,43-44,74H,9,12-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)
InChIKeyInChI1.03 UMPNWRLEAJXFKB-UHFFFAOYSA-N