Structural Complex
Chemical ID: VEA
IUPAC Name: 5-OXA-PROTOPORPHYRIN IX CONTAINING FE
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Fe@SP1]7(<-[n]2c1cc1ccc([o+]c6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C19H11N4O.Fe/c1-3-14-10-16-5-7-18(22-16)24-19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14;/h1-11H;/q-3;+2/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-;
InChI Key: VPXLDZXNHSLPTJ-VXKNBDGWSA-N
Physiochemical Descriptor:
Formula: C33 H31 Fe N4 O5
Molecular weight: 619.468
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 43
Systematic name
Program Version Descriptor
ACDLabs 12.01 [10,14-bis(2-carboxyethyl)-4,19-diethenyl-5,9,15,20-tetramethyl-2-oxonia-21,22,23,24-tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaenato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron(5+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC1=C(C2=[n+]4c1cc8c(c(c7C=C5C(=C(c6[o+]c3C(\C=C)=C(C(=C2)n3[Fe+2]4([n+]56)n78)C)C)\C=C)C)CCC(=O)O)C
InChI InChI 1.03 InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+6/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-;
InChIKey InChI 1.03 OCHHJFVQYXRHAA-HPQJSUICSA-M
SMILES_CANONICAL CACTVS 3.370 Cc1c2C=C3C(=C(C)C4=[N@+]3[Fe@@++]56n2c(C=C7C(=C(C)C(=[N@@+]57)C=C8[N@]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C
SMILES CACTVS 3.370 Cc1c2C=C3C(=C(C)C4=[N+]3[Fe++]56n2c(C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
SMILES OpenEye OEToolkits 1.7.2 Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
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