Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HE6 : Summary

Code

HE6

One-letter code

X

Molecule name

6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN

Systematic names

Not Assigned

Formula

C28 H24 Fe N4 O4

Formal charge

0

Molecular weight

536.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=O)O)C)C(=C(C7=C2)C)C(=O)O)C)C)C
Canonical SMILES CACTVS 3.385 CC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=O)O)C)C(=C(C7=C2)C)C(=O)O)C)C)C

IUPAC InChI

InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+2/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-;

IUPAC InChI key

RFDMLTBFXDEWRD-ZTZLPJICSA-L
HE6

wwPDB Information

Atom count

61 (37 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

2023-09-23

Status

Released

Obsoleted

Not Assigned