BYY
Summary
| Name: | 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid |
| Synonyms: | selenobiotin |
| Formula: | C10 H16 N2 O3 Se |
| Formal charge: | 0 |
| Formula weight: | 291.206 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid |
| OpenEye OEToolkits | 2.0.4 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydroselenopheno[3,4-d]imidazol-4-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(N1)C([Se]C2)CCCCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O3Se/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
| InChIKey | InChI | 1.03 | HVUDXAKXEONARI-ZKWXMUAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCC[C@@H]1[Se]C[C@@H]2NC(=O)N[C@H]12 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCC[CH]1[Se]C[CH]2NC(=O)N[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C1[C@H]2[C@@H]([C@@H]([Se]1)CCCCC(=O)O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.4 | C1C2C(C([Se]1)CCCCC(=O)O)NC(=O)N2 |
