3ZZ
Summary
| Name: | PROTOPORPHYRIN IX CONTAINING INDIUM |
| Formula: | C34 H32 In N4 O4 |
| Formal charge: | -1 |
| Formula weight: | 675.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
