O7Q
Summary
Name: | biotC5-1 cofactor |
Formula: | C30 H39 Fe N7 O6 S |
Formal charge: | 0 |
Formula weight: | 681.584 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/C30H43N7O6S.Fe/c1-28(2)23(39)36-29(3,4)25(41)32-17-12-11-16(14-18(17)33-26(42)30(5,6)37-24(28)40)22(38)31-13-9-7-8-10-20-21-19(15-44-20)34-27(43)35-21;/h11-12,14,19-21H,7-10,13,15H2,1-6H3,(H7,31,32,33,34,35,36,37,38,39,40,41,42,43);/q;+4/p-4/t19-,20-,21-;/m0./s1 |
InChIKey | InChI | 1.03 | IGNFDZJXHVAJJQ-OCIDDWSYSA-J |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67 |
SMILES | CACTVS | 3.385 | CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[CH]6SC[CH]7NC(=O)N[CH]67 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C |