Structural Complex
Chemical ID: 3ZZ
IUPAC Name: PROTOPORPHYRIN IX CONTAINING INDIUM
Formal Charge: -1
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[In+3]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C20H12N4.In/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;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChI Key: APJMHPXGVKVTPM-QDJBTJTOSA-N
Physiochemical Descriptor:
Formula: C34 H32 In N4 O4
Molecular weight: 675.460
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 3-[10,15-bis(ethenyl)-20-(3-hydroxy-3-oxopropyl)-5,9,14,19-tetramethyl-2$l^{4},22,23$l^{4},25-tetraza-1$l^{4}-indaoctacyclo[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
InChI InChI 1.06 InChI=1S/C34H34N4O4.In/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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(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 LCPSIJJDZWNVRJ-RGGAHWMASA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[In][N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[In][N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[In]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 3.1.0.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[In]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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