T7R
Summary
| Name: | tungsten cofactor |
| Synonyms: | [(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-6-sulfanyl-3,4~{a},5,5~{a},8,9~{a}-hexahydropyrano[3,2-g]pteridin-7-yl]sulfanyl-[[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-7-sulfanyl-3,5,5~{a},6,7,8,9~{a},10-octahydropyrano[3,2-g]pteridin-6-yl]sulfanyl]-bis($l^{1}-oxidanyl)tungsten |
| Formula: | C20 H24 N10 O14 P2 S4 W |
| Formal charge: | 0 |
| Formula weight: | 1002.511 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},1'~{R},10~{R},10'~{R},16~{R},16'~{R})-5,5'-bis(azanyl)-7,7',13,13-tetrakis(oxidanylidene)-16'-(phosphonooxymethyl)-13,13'-spirobi[17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{8}-tungstatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-triene]-16-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/2C10H14N5O6PS2.2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;;;;+4/p-4/t2*2-,3+,9-;;;/m11.../s1 |
| InChIKey | InChI | 1.06 | KOSOUPJZBKQLDF-RRYOYCSRSA-J |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[C@@H]7NC8=C(N[C@@H]7O[C@@H]6CO[P](O)(O)=O)N=C(N)NC8=O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[CH]7NC8=C(N[CH]7O[CH]6CO[P](O)(O)=O)N=C(N)NC8=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[W]5(=O)(=O)(S2)SC6=C(S5)[C@H]7[C@H](NC8=C(N7)C(=O)NC(=N8)N)O[C@@H]6COP(=O)(O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[W]5(=O)(=O)(S2)SC6=C(S5)C7C(NC8=C(N7)C(=O)NC(=N8)N)OC6COP(=O)(O)O)OP(=O)(O)O |
