PDB Chemical Component HEM

Ideal Model

Chemical Description

Name PROTOPORPHYRIN IX CONTAINING FE
Synonyms HEME
Formula C34 H32 Fe N4 O4
Formal charge 0
Molecular weight 616.487 g/mol
Component type NON-POLYMER
Ambiguous Chemistry Warning The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical features

Atom count 75
Chiral atom count 1
Chiral atoms FE
Bond count 82
Aromatic bond count 28

Chemical Identifiers

Systematic name (ACDLabs) 3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
Systematic name (OpenEye OEToolkits) 3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
SMILES (CACTVS) Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
Stereo SMILES (OpenEye) Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C
InChI descriptor InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKey descriptor FEDYMSUPMFCVOD-UJJXFSCMSA-N

Status Information

Last modified 2009-08-11
Created 1999-07-08
Release status REL
Replaces MHM
Model PDB code 3IA3
Processing site RCSB