GBO
Summary
| Name: | (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate |
| Synonyms: | Biotin-GPP |
| Formula: | C20 H35 N3 O9 P2 S |
| Formal charge: | 0 |
| Formula weight: | 555.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.5.0 | [(2E,6E)-8-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]-3,7-dimethyl-octa-2,6-dienyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC2C(SCC2N1)CCCCC(=O)NCC(=C/CCC(=C/COP(=O)(O)OP(=O)(O)O)/C)/C |
| SMILES_CANONICAL | CACTVS | 3.341 | C\C(CC\C=C(/C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)=C/CO[P@](O)(=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(CCC=C(C)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)=CCO[P](O)(=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\CNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNC(=O)CCCCC1C2C(CS1)NC(=O)N2 |
| InChI | InChI | 1.03 | InChI=1S/C20H35N3O9P2S/c1-14(10-11-31-34(29,30)32-33(26,27)28)6-5-7-15(2)12-21-18(24)9-4-3-8-17-19-16(13-35-17)22-20(25)23-19/h7,10,16-17,19H,3-6,8-9,11-13H2,1-2H3,(H,21,24)(H,29,30)(H2,22,23,25)(H2,26,27,28)/b14-10+,15-7+/t16-,17-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | XZJFCDBLIMGOSX-VRLLXNLQSA-N |
