PRD_000723

PYOVERDIN C-E Fe Complex

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

PRD_000723 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2W16.

Chemical Details

Formal Charge0
Atom Count177
Chiral Atom Count11
Bond Count185
Aromatic Bond Count11
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Chemical Component Summary

NamePYOVERDIN C-E Fe Complex
Systematic Name (OpenEye OEToolkits)n/a
FormulaC55 H82 Fe N17 O22
Molecular Weight1,389.185
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]615(ocn(o1)CCCC7C(=O)NC(C(=O)NC(C(=O)[NH2+]CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4[n+]2c3NCC4)CO)CCCNC(=[NH2+])\N)CO)CCCn(o5)co6)C(=O)N7)C(O)C)C(O)C)oc8c9
SMILESCACTVS3.370C[CH](O)[CH]1NC(=O)[CH]2CCC[N]3O[Fe+3]456(|O=C[N](CCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH]7CCNc8c(NC(=O)CCC(O)=O)cc9cc(O4)c(O5)cc9[n+]78)C(=O)N[CH](CCCC[NH2+]C(=O)[CH](NC1=O)[CH](C)O)C(=O)N2)O6)|O=C3
SMILESOpenEye OEToolkits1.7.6CC(C1C(=O)[NH2+]CCCCC2C(=O)NC(CCCN3C=O[Fe+3]456(O3)O=CN(O4)CCCC(C(=O)N2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCNc8[n+]7c9cc(c(cc9cc8NC(=O)CCC(=O)O)O5)O6)CO)CCCNC(=[NH2+])N)CO)C(=O)NC(C(=O)N1)C(C)O)O
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCC[N@@]3O[Fe+3]456(|O=C[N@](CCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@@H]7CCNc8c(NC(=O)CCC(O)=O)cc9cc(O4)c(O5)cc9[n+]78)C(=O)N[C@@H](CCCC[NH2+]C(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N2)O6)|O=C3
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@H]1C(=O)[NH2+]CCCC[C@H]2C(=O)N[C@@H](CCCN3C=O[Fe+3]456(O3)O=CN(O4)CCC[C@@H](C(=O)N2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]7CCNc8[n+]7c9cc(c(cc9cc8NC(=O)CCC(=O)O)O5)O6)CO)CCCNC(=[NH2+])N)CO)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)O
InChIInChI1.03 InChI=1S/C55H81N17O22.Fe/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45;/h20-22,25-28,30-33,35-37,43-44,73-74,77-78H,3-19,23-24H2,1-2H3,(H17,56,57,58,59,60,61,62,63,64,65,66,67,68,69,79,80,81,82,83,84,85,86,87,88,89,90,91,92);/q-2;+7/p+1
InChIKeyInChI1.03 REEJEWYDVJJOLS-UHFFFAOYSA-O