Structural Complex
Chemical ID: HP5
IUPAC Name: Peroxidized Heme Form 2
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 H32 Fe N4 O6
Molecular weight: 648.486
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 {3,3'-[7-ethenyl-12-(1-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(2-)}iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 OOC(\c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C
InChI InChI 1.03 InChI=1S/C34H34N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h7,12-15H,1,6,8-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15?,30-15-,31-14-;
InChIKey InChI 1.03 NXBKHEUPFTWXKQ-FPZTWHSASA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C
SMILES OpenEye OEToolkits 2.0.5 Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C
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