B1M
Summary
| Name: | CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE |
| Synonyms: | FACTOR IIIM |
| Formula: | C61 H86 Co N13 O15 P |
| Formal charge: | 3 |
| Formula weight: | 1331.321 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/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83-84H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82);/q-1;+4/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+;/m1./s1 |
| InChIKey | InChI | 1.06 | CJVUSTVYODMZMZ-VSTXFNHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P]([OH-])(=O)O[C@H](C)CNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)C5=[N@+]6C4=C(C)C7=[N@+]8C(=CC9=[N@@+]%10C(=C(C)C%11=[N@+]([C@]5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[Co]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O |
| SMILES | CACTVS | 3.385 | COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P]([OH-])(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH](CC(N)=O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C(=C(C)C%11=[N+]([C]5(C)[C](C)(CC(N)=O)[CH]%11CCC(N)=O)[Co]68%10)[C](C)(CC(N)=O)[CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45[N+]6=C([C@H](C(C6=C3)(C)C)CCC(=O)N)C(=C7[N+]4=C([C@@H]([C@@]7(C)CCC(=O)NC[C@@H](C)OP(=O)([OH-])O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cnc2c9ccc(c2)OC)CO)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC(=O)N)(C)CC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C2C(C(C3=[N+]2[Co]45[N+]6=C1C(C(C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)([OH-])OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO |
