Structural Complex
Chemical ID: A1JTU
IUPAC Name: Fe(III) 2,4-diformyl deuteroporphyrin IX
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Fe@SP1]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: C32 H28 Fe N4 O6
Molecular weight: 620.433
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 43
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H30N4O6.Fe/c1-15-19(5-7-31(39)40)27-12-28-20(6-8-32(41)42)16(2)25(34-28)10-29-22(14-38)18(4)26(36-29)11-30-21(13-37)17(3)24(35-30)9-23(15)33-27;/h9-14H,5-8H2,1-4H3,(H4,33,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b23-9-,24-9-,25-10-,26-11-,27-12-,28-12-,29-10-,30-11-;
InChIKey InChI 1.06 KFUXFRMGJRFWLA-MFKPUVQKSA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=O)C)C(=C(C=O)C5=CC1=N2)C
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=O)C)C(=C(C=O)C5=CC1=N2)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=O)C(=C(C7=C2)C)C=O)C)CCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=O)C(=C(C7=C2)C)C=O)C)CCC(=O)O
Feedback Form
Name
Email
Institute
Feedback