CLN
Summary
| Name: | SULFUR SUBSTITUTED PROTOPORPHYRIN IX |
| Formula: | C34 H32 Fe N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 648.552 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24;/h6,11-16,23H,1,7-10H2,2-5H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t23-,34-;/m1./s1 |
| InChIKey | InChI | 1.06 | XAZJCRKXDLHNIU-ZIOPHDENSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@H]7C=CS[C@@]67C)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[C]67C)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)C)[C@]9(C(C7=C2)C=CS9)C)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)C)C9(C(C7=C2)C=CS9)C)C)CCC(=O)O |
