PRD_000724

PYOVERDIN 18-1 Fe Complex

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

PRD_000724 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2W77.

Chemical Details

Formal Charge0
Atom Count183
Chiral Atom Count9
Bond Count191
Aromatic Bond Count11
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Chemical Component Summary

NamePYOVERDIN 18-1 Fe Complex
Systematic Name (OpenEye OEToolkits)n/a
FormulaC57 H84 Fe N17 O24
Molecular Weight1,447.221
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]615(ocn(o1)CCCC7C(=O)NC(C(=O)[NH2+]CCCCC(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]9CCCC[NH2+]C(=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)[NH2+]CCCCC(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]9CCCC[NH2+]C(=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)[NH2+]CCCC[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/C57H83N17O24.Fe/c58-14-3-1-7-31(66-55(94)39(27-78)71-57(96)40-13-16-59-48-35(65-44(83)11-12-47(86)87)19-30-20-42(81)43(82)21-41(30)74(40)48)49(88)61-22-45(84)64-33(9-5-17-72(97)28-79)53(92)70-38(26-77)56(95)69-37(25-76)51(90)62-23-46(85)63-32-8-2-4-15-60-50(89)36(24-75)68-54(93)34(67-52(32)91)10-6-18-73(98)29-80;/h19-21,28-29,31-34,36-40,75-78H,1-18,22-27,58H2,(H15,59,60,61,62,63,64,65,66,67,68,69,70,71,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96);/q-2;+7/p+1
InChIKeyInChI1.03 XVLOTPQUGADDFF-UHFFFAOYSA-O