PRD_000727

PYOVERDIN G173 Fe Complex

Created: 2012-02-03
Last modified:  2023-11-03

PRD_000727 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2W6U.

Chemical Details

Formal Charge0
Atom Count150
Chiral Atom Count8
Bond Count158
Aromatic Bond Count11
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Chemical Component Summary

NamePYOVERDIN G173 Fe Complex
Systematic Name (OpenEye OEToolkits)n/a
FormulaC49 H66 Fe N13 O21
Molecular Weight1,228.968
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]716(oc(n(o1)CCCC(NC(=O)C(NC(=O)C(NC(=O)C4[n+]2c3NCC4)CO)C)C(=O)NC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC5)CO)CCCn(o6)c(o7)C)CC(=O)O)C)oc8c9
SMILESCACTVS3.370C[CH]1NC(=O)[CH](CO)NC(=O)[CH]2CCNc3c(NC(=O)CCC(O)=O)cc4cc5O[Fe+3]6|78(|O=C(C)[N](CCC[CH](NC1=O)C(=O)N[CH]9CCCNC(=O)[CH](CO)NC(=O)[CH](CCC[N](O6)C(=O|7)C)NC(=O)[CH](CC(O)=O)NC9=O)O8)Oc5cc4[n+]23
SMILESOpenEye OEToolkits1.7.6CC1C(=O)NC2CCCN3C(=O[Fe+3]45(O3)(Oc6cc7cc(c8[n+](c7cc6O4)C(CCN8)C(=O)NC(C(=O)N1)CO)NC(=O)CCC(=O)O)O=C(N(O5)CCCC9C(=O)NC(C(=O)NCCCC(C(=O)NC(C(=O)N9)CC(=O)O)NC2=O)CO)C)C
Canonical SMILESCACTVS3.370 C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(O)=O)cc4cc5O[Fe+3]6|78(|O=C(C)[N@](CCC[C@H](NC1=O)C(=O)N[C@H]9CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCC[N@](O6)C(=O|7)C)NC(=O)[C@@H](CC(O)=O)NC9=O)O8)Oc5cc4[n+]23
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1C(=O)N[C@H]2CCCN3C(=O[Fe+3]45(O3)(Oc6cc7cc(c8[n+](c7cc6O4)[C@@H](CCN8)C(=O)N[C@@H](C(=O)N1)CO)NC(=O)CCC(=O)O)O=C(N(O5)CCC[C@H]9C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N9)CC(=O)O)NC2=O)CO)C)C
InChIInChI1.03 InChI=1S/C49H67N13O21.Fe/c1-23(52-48(80)33(22-64)59-49(81)34-12-14-50-41-30(53-38(69)10-11-39(70)71)17-26-18-36(67)37(68)20-35(26)62(34)41)42(74)54-28(8-5-15-60(82)24(2)65)44(76)55-27-7-4-13-51-43(75)32(21-63)58-46(78)29(9-6-16-61(83)25(3)66)56-47(79)31(19-40(72)73)57-45(27)77;/h17-18,20,23,27-29,31-34,63-64H,4-16,19,21-22H2,1-3H3,(H13,50,51,52,53,54,55,56,57,58,59,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81);/q-2;+7/p-1
InChIKeyInChI1.03 JXUNJRLRNPYLID-UHFFFAOYSA-M