UFU
Summary
| Name: | cobalt Streptavidin |
| Formula: | C41 H50 Co N6 O5 S |
| Formal charge: | null |
| Formula weight: | 797.871 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (SP-4-4)-[2,2'-({4-[(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethyl)carbamoyl]-1,2-phenylene}bis[(azanylylidene-kappaN)methanylylidene])bis(6-tert-butylphenolato-kappaO)]cobalt |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-4,23-di~{tert}-butyl-2,25-dioxa-10$l^{4},17$l^{4}-diaza-1$l^{4}-cobaltahexacyclo[15.8.0.0^{1,10}.0^{3,8}.0^{11,16}.0^{19,24}]pentacosa-3(8),4,6,9,11(16),12,14,17,19(24),20,22-undecaene-13-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCCNC(=O)c3ccc4N5=Cc6cccc(c6O[Co]55Oc6c(cccc6C=N5c4c3)C(C)(C)C)C(C)(C)C)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C41H52N6O5S.Co/c1-40(2,3)28-13-9-11-26(36(28)49)22-44-30-18-17-25(21-31(30)45-23-27-12-10-14-29(37(27)50)41(4,5)6)38(51)43-20-19-42-34(48)16-8-7-15-33-35-32(24-53-33)46-39(52)47-35;/h9-14,17-18,21-23,32-33,35,49-50H,7-8,15-16,19-20,24H2,1-6H3,(H,42,48)(H,43,51)(H2,46,47,52);/q;+2/p-2/b44-22+,45-23+;/t32-,33-,35-;/m0./s1 |
| InChIKey | InChI | 1.06 | KPYLJUCKLKOFGZ-NUQQRJLFSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cccc2C=Nc3ccc(cc3N=Cc4cccc(c4O[Co]Oc12)C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56 |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1cccc2C=Nc3ccc(cc3N=Cc4cccc(c4O[Co]Oc12)C(C)(C)C)C(=O)NCCNC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)c1cccc2c1O[Co]34[N](=C2)c5ccc(cc5[N]3=Cc6cccc(c6O4)C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@H]7[C@@H]8[C@H](CS7)NC(=O)N8 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)c1cccc2c1O[Co]34[N](=C2)c5ccc(cc5[N]3=Cc6cccc(c6O4)C(C)(C)C)C(=O)NCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8 |
