Chemical Components in the PDB

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FCI : Summary

Code

FCI

One-letter code

X

Molecule name

FERRICROCIN-IRON

Systematic names

Not Assigned

Formula

C28 H44 Fe N9 O13

Formal charge

0

Molecular weight

770.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 CC1=O|[Fe]2|345|O=C(C)N(CCC[CH]6NC(=O)[CH](CCCN(O2)C(=O|3)C)NC(=O)[CH](CCCN1O4)NC(=O)CNC(=O)[CH](CO)NC(=O)CNC6=O)O5
SMILES OpenEye OEToolkits 1.5.0 CC1=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
Canonical SMILES CACTVS 3.341 CC1=O|[Fe]2|345|O=C(C)N(CCC[C@@H]6NC(=O)[C@H](CCCN(O2)C(=O|3)C)NC(=O)[C@H](CCCN1O4)NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC6=O)O5
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=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

IUPAC InChI

InChI=1/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/f/h29-34H;/rC28H44FeN9O13/c1-16-36-10-4-7-19-25(42)30-14-24(41)33-22(15-39)26(43)31-13-23(40)32-20-8-5-11-37-17(2)47-29(46-16,49-36,50-37)48-18(3)38(51-29)12-6-9-21(28(45)34-19)35-27(20)44/h19-22,39H,4-15H2,1-3H3,(H,30,42)(H,31,43)(H,32,40)(H,33,41)(H,34,45)(H,35,44)/t19-,20-,21-,22+/m0/s1/f/h30-35H

IUPAC InChI key

FNBCUYMSQPYITB-JWBZYWNVDF
FCI

wwPDB Information

Atom count

95 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2008-10-14

Status

Released

Obsoleted

Not Assigned