Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

FCI

Summary
Name:FERRICROCIN-IRON
Formula:C28 H44 Fe N9 O13
Formal charge:0
Formula weight:770.546 Da
Component type:NON-POLYMER
Ambiguous Chemistry Warning:The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22+;/m0./s1
InChIKeyInChI1.06FNBCUYMSQPYITB-AFXYHRJJSA-N
SMILES_CANONICALCACTVS3.385CC(=O)[N@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H]3CCC[N@](O[Fe](O1)O[N@@](CCC[C@H](NC2=O)C(=O)N3)C(=O)C)C(=O)C
SMILESCACTVS3.385CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](CO)NC(=O)CNC(=O)[CH]3CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N3)C(=O)C)C(=O)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C
SMILESOpenEye OEToolkits2.0.7CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon