EAK
Summary
| Name: | Molybdopterin oxo thio molybdenum |
| Formula: | C10 H13 Mo N5 O7 P S3 |
| Formal charge: | null |
| Formula weight: | 538.348 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},10~{R},16~{R})-5-azanyl-7,13-bis(oxidanylidene)-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{5}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C10H14N5O6PS2.Mo.O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;1H2/q;+3;;/p-3/t2-,3+,9-;;;/m1.../s1 |
| InChIKey | InChI | 1.06 | XGOBUXBIBAURDT-JSUDGWJLSA-K |
| 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[Mo](S)(=O)S4)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](S)(=O)S4)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[Mo](=O)(S2)S)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(S2)S)OP(=O)(O)O |
