Chemical Components in the PDB

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FMI : Summary

Code

FMI

One-letter code

X

Molecule name

FE-(4-MESOPORPHYRINONE)-R-ISOMER

Systematic names

ProgramVersionName
ACDLabs 10.04 {3,3'-[(7R)-7,13-diethyl-3,7,12,17-tetramethyl-8-oxo-7,8-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron(2+)

Formula

C34 H36 Fe N4 O5

Formal charge

2

Molecular weight

636.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC=1C2=Cc4c(c(c3C=C8[N+]6=C(C=C7[N+]5=C(C=C(C=1C)N2[Fe]56n34)C(=C7C)CC)C(=O)C8(C)CC)C)CCC(=O)O
SMILES CACTVS 3.341 CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O
SMILES OpenEye OEToolkits 1.5.0 CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C
Canonical SMILES CACTVS 3.341 CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)[C@@](C3=O)(C)CC)C

IUPAC InChI

InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)24-14-29-33(43)34(6,8-2)30(38-29)16-25-19(5)22(10-12-32(41)42)28(37-25)15-27-21(9-11-31(39)40)18(4)23(36-27)13-26(20)35-24;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+4/p-2/t34-;/m1./s1

IUPAC InChI key

RRFOXEHBNIETRO-MDYNBEAQSA-L
FMI

wwPDB Information

Atom count

80 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned