HEA

HEME-A

Created:	1999-07-08
Last modified:	2023-10-11

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164 entries where HEA is found as a standalone ligand3 entries where HEA is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	116
Chiral Atom Count	1
Bond Count	123
Aromatic Bond Count	10

2D diagram of HEA

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Chemical Component Summary
Name	HEME-A
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₄₉ H₅₆ Fe N₄ O₆
Molecular Weight	852.837
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C
SMILES	CACTVS	3.370	CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3\|[Fe]45\|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
SMILES	OpenEye OEToolkits	1.7.2	Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
Canonical SMILES	CACTVS	3.370	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3\|[Fe]45\|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
InChI	InChI	1.03	InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1
InChIKey	InChI	1.03	ZGGYGTCPXNDTRV-PRYGPKJJSA-L

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