Chemical Components in the PDB

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PFC : Summary

Code

PFC

One-letter code

X

Molecule name

PHENYLFERRICROCIN-IRON

Systematic names

Not Assigned

Formula

C34 H48 Fe N9 O12

Formal charge

0

Molecular weight

830.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](Cc3ccccc3)NC(=O)CNC(=O)[CH]4CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N4)C(=O)C)C(=O)C
SMILES OpenEye OEToolkits 2.0.7 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)Cc7ccccc7)C
Canonical SMILES CACTVS 3.385 CC(=O)[N@@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H]4CCC[N@@](O[Fe](O1)O[N@](CCC[C@H](NC2=O)C(=O)N4)C(=O)C)C(=O)C
Canonical SMILES OpenEye OEToolkits 2.0.7 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)Cc7ccccc7)C

IUPAC InChI

InChI=1S/C34H48N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/q-3;+3/t25-,26-,27-,28+;/m0./s1

IUPAC InChI key

CYHYTMBFIKKRSE-OVSNALSBSA-N
PFC

wwPDB Information

Atom count

104 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-12

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned