PRD_000728

Synthetic PYOVERDINE Fe Complex

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

PRD_000728 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2W6T.

Chemical Details

Formal Charge0
Atom Count179
Chiral Atom Count9
Bond Count187
Aromatic Bond Count11
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Chemical Component Summary

NameSynthetic PYOVERDINE Fe Complex
Systematic Name (OpenEye OEToolkits)n/a
FormulaC56 H81 Fe N17 O24
Molecular Weight1,432.187
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]615(ocn(o1)CCCC7C(=O)NC(C(=O)NCCCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C4[n+]2c3NCC4)CO)CCCC[NH3+])CCCn(o5)co6)CO)CO)C(=O)N7)CO)oc8c9
SMILESCACTVS3.370[NH3+]CCCC[CH]1NC(=O)[CH](CO)NC(=O)[CH]2CCNc3c(NC(=O)CCC(O)=O)cc4cc5O[Fe+3]6|78(|O=C[N](CCC[CH](NC(=O)CNC1=O)C(=O)N[CH](CO)C(=O)N[CH](CO)C(=O)NCC(=O)N[CH]9CCCNC(=O)[CH](CO)NC(=O)[CH](CCC[N](O6)C=O|7)NC9=O)O8)Oc5cc4[n+]23
SMILESOpenEye OEToolkits1.7.6c1c2cc3c4cc2[n+]5c(c1NC(=O)CCC(=O)O)NCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC6CCCN7C=O[Fe+3]8(O3)(O4)(O7)O=CN(O8)CCCC9C(=O)NC(C(=O)NCCCC(C(=O)N9)NC(=O)CNC(=O)C(NC(=O)C(NC6=O)CO)CO)CO)CCCC[NH3+])CO
Canonical SMILESCACTVS3.370 [NH3+]CCCC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(O)=O)cc4cc5O[Fe+3]6|78(|O=C[N@@](CCC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H]9CCCNC(=O)[C@H](CO)NC(=O)[C@@H](CCC[N@](O6)C=O|7)NC9=O)O8)Oc5cc4[n+]23
Canonical SMILESOpenEye OEToolkits1.7.6 c1c2cc3c4cc2[n+]5c(c1NC(=O)CCC(=O)O)NCC[C@H]5C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]6CCCN7C=O[Fe+3]8(O3)(O4)(O7)O=CN(O8)CCC[C@@H]9C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N9)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC6=O)CO)CO)CO)CCCC[NH3+])CO
InChIInChI1.03 InChI=1S/C56H81N17O24.Fe/c57-13-2-1-6-30(65-54(93)38(26-77)70-56(95)39-12-15-58-47-34(64-43(82)10-11-46(85)86)18-29-19-41(80)42(81)20-40(29)73(39)47)48(87)60-21-44(83)63-32(8-4-16-71(96)27-78)52(91)69-37(25-76)55(94)68-36(24-75)50(89)61-22-45(84)62-31-7-3-14-59-49(88)35(23-74)67-53(92)33(66-51(31)90)9-5-17-72(97)28-79;/h18-20,27-28,30-33,35-39,74-77H,1-17,21-26,57H2,(H15,58,59,60,61,62,63,64,65,66,67,68,69,70,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95);/q-2;+7
InChIKeyInChI1.03 JWTJSISARVZWST-UHFFFAOYSA-N