Chemical Components in the PDB

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HEO : Summary

Code

HEO

One-letter code

X

Molecule name

HEME O

Systematic names

ProgramVersionName
ACDLabs 12.01 [3,3'-{7-ethenyl-12-[(1S,4Z,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}di(propanoato)(2-)]iron(2+)

Formula

C49 H58 Fe N4 O5

Formal charge

2

Molecular weight

838.854 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CC\C=C(/CC\C=C(\CC\C=C(\C)C)C)C)C)c(c7\C=C)C)C(=C8CCC(=O)O)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=[N+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical SMILES CACTVS 3.385 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=[N@@+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N@@+]6[Fe@]35[N@]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)[C@H](CC/C=C(/C)\CCC=C(C)CCC=C(C)C)O

IUPAC InChI

InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+4/p-2/b29-16+,30-18-,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1

IUPAC InChI key

FRKORVCRVCLRBA-BZKSIRDQSA-L
HEO

wwPDB Information

Atom count

117 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-28

Last modified at

2020-06-11

Status

Released

Obsoleted

Not Assigned