J1S
Summary
| Name: | (1S,19S) cobalt tetradehydrocorrin |
| Formula: | C33 H37 Co N4 O4 |
| Formal charge: | 1 |
| Formula weight: | 612.604 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 | 1.03 | InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32;/h13-15H,9-12H2,1-8H3,(H3,34,35,36,37,38,39,40,41);/q;+2/p-1/t32-,33-;/m0./s1 |
| InChIKey | InChI | 1.03 | DBXMOQHUTDEXAY-MLGYITDRSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@@]28C)C)C(=C4C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C([C@]2([C@@]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C |
