Structural Complex
Chemical ID: HEC
IUPAC Name: HEME C
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Fe]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-4;+2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChI Key: PTGOBULFGLUNOC-QDJBTJTOSA-N
Physiochemical Descriptor:
Formula: C34 H36 Fe N4 O4
Molecular weight: 620.519
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 (SP-4-2)-[(21R,23R)-2,18-bis(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
OpenEye OEToolkits 3.1.0.0 3-[9,14-diethyl-20-(3-hydroxy-3-oxopropyl)-5,10,15,19-tetramethyl-2$l^{4},22,23$l^{4},25-tetraza-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaen-4-yl]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)CCC1=C(C)C2=Cc3c(CC)c(C)c4C=C5C(CC)=C(C)C=6C=C7C(C)=C(CCC(=O)O)C8=CC1=N2[Fe](n43)(N5=6)N78
InChI InChI 1.06 InChI=1S/C34H38N4O4.Fe/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;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey InChI 1.06 YZTICFPLOXKSQO-RGGAHWMASA-L
SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CC)c3C)C(=C6CCC(O)=O)C)C
SMILES CACTVS 3.385 CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CC)c3C)C(=C6CCC(O)=O)C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C
Chemical Database Mapping
Database Reference ID
PubChem 11963758
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