PRD_000725

PYOVERDIN R Fe Complex

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

PRD_000725 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2W76.

Chemical Details

Formal Charge0
Atom Count149
Chiral Atom Count7
Bond Count157
Aromatic Bond Count11
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Chemical Component Summary

NamePYOVERDIN R Fe Complex
Systematic Name (OpenEye OEToolkits)n/a
FormulaC48 H64 Fe N15 O21
Molecular Weight1,242.955
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc1cc6c4[n+]2c1NCCC2C(=O)NC(C(=O)O)C9NCCC(C(=O)NC8C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)CCCn3o[Fe+3]57(oc3)(oc(c4)c(o5)c6)ocn(o7)CCC8)CCC(=O)N)CCC(=O)N)N9
SMILESCACTVS3.370NC(=O)CC[CH]1NC(=O)[CH](CCC(N)=O)NC(=O)[CH]2CCC[N]3O[Fe+3]45(|O=C[N](CCC[CH](NC1=O)C(=O)NCC(O)=O)O4)(|O=C3)Oc6cc7cc(NC(=O)CCC(O)=O)c8NCC[CH](C(=O)N[CH]([CH]9NCC[CH](N9)C(=O)N2)C(O)=O)[n+]8c7cc6O5
SMILESOpenEye OEToolkits1.7.6c1c2cc3c4cc2[n+]5c(c1NC(=O)CCC(=O)O)NCCC5C(=O)NC(C6NCCC(N6)C(=O)NC7CCCN8C=O[Fe+3]9(O3)(O4)(O8)O=CN(O9)CCCC(NC(=O)C(NC(=O)C(NC7=O)CCC(=O)N)CCC(=O)N)C(=O)NCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.370 NC(=O)CC[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCC[N@]3O[Fe+3]45(|O=C[N@](CCC[C@H](NC1=O)C(=O)NCC(O)=O)O4)(|O=C3)Oc6cc7cc(NC(=O)CCC(O)=O)c8NCC[C@@H](C(=O)N[C@@H]([C@@H]9NCC[C@H](N9)C(=O)N2)C(O)=O)[n+]8c7cc6O5
Canonical SMILESOpenEye OEToolkits1.7.6 c1c2cc3c4cc2[n+]5c(c1NC(=O)CCC(=O)O)NCC[C@H]5C(=O)N[C@@H](C6NCC[C@H](N6)C(=O)N[C@H]7CCCN8C=O[Fe+3]9(O3)(O4)(O8)O=CN(O9)CCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC7=O)CCC(=O)N)CCC(=O)N)C(=O)NCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C48H65N15O21.Fe/c49-34(68)7-5-26(44(77)56-24(3-1-15-61(83)21-64)42(75)53-20-38(73)74)59-45(78)27(6-8-35(50)69)58-43(76)25(4-2-16-62(84)22-65)57-46(79)28-11-13-51-40(55-28)39(48(81)82)60-47(80)30-12-14-52-41-29(54-36(70)9-10-37(71)72)17-23-18-32(66)33(67)19-31(23)63(30)41;/h17-19,21-22,24-28,30,39-40,51,55H,1-16,20H2,(H16,49,50,52,53,54,56,57,58,59,60,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82);/q-2;+7/p-1
InChIKeyInChI1.03 NDZSEZVMBUXIJJ-UHFFFAOYSA-M