Structural Complex
Chemical ID: HCO
IUPAC Name: 2-ACETYL-PROTOPORPHYRIN IX
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 O5
Molecular weight: 632.487
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 (SP-4-2)-[(21S,23S)-2,18-bis(2-carboxyethyl)-7-ethenyl-12-(1-hydroxyethen-1-yl)-3,8,13,17-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
OpenEye OEToolkits 3.1.0.0 3-[9-ethenyl-20-(3-hydroxy-3-oxopropyl)-5,10,15,19-tetramethyl-14-(1-oxidanylethenyl)-2,22$l^{4},23,25$l^{4}-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-3,5,7,9,11(25),12,14,16,18(22),19,21(24)-undecaen-4-yl]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)CCC1=C(C)C=2C=C3C(C)=C(C(=C)O)C4=CC=5C(C)=C(C=C)C6=Cc7c(C)c(CCC(=O)O)c8C=C1N=2[Fe](n78)(N6=5)N34
InChI InChI 1.06 InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)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 1.06 WQQQPZVMCKNWSN-OQLODBQRSA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC1=N2)C(=C(C(O)=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C(O)=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=C)O)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=C)O)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O
Feedback Form
Name
Email
Institute
Feedback