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- ChemComp-FCI: FERRICROCIN-IRON -

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Basic information

EntryDatabase: PDB chemical components / ID: FCI
NameName: ferricrocin-iron

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Chemical information

Composition
Formula: C28H44FeN9O13 / Number of atoms: 95 / Formula weight: 770.546 / Formal charge: 0
Others

1qff

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FCI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QFF / Ambiguous flag: Yes
History
Create componentJul 8, 1999
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=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
OpenEye OEToolkits 2.0.7CC1=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

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SMILES CANONICAL

CACTVS 3.385CC(=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
OpenEye OEToolkits 2.0.7CC1=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

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06FNBCUYMSQPYITB-AFXYHRJJSA-N

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PDB entries

Showing all 3 items

PDB-1fcp:
FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) FROM E.COLI IN COMPLEX WITH BOUND FERRICHROME-IRON

PDB-1qff:
E. COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX WITH BOUND FERRICHROME-IRON

PDB-2grx:
Crystal structure of TonB in complex with FhuA, E. coli outer membrane receptor for ferrichrome

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