A1CK6
Summary
| Name: | 5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
| Synonyms: | L-Biotin |
| Formula: | C10 H16 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 244.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{a}~{R},6~{a}~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)O)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C10H16N2O3S/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-/m1/s1 |
| InChIKey | InChI | 1.06 | YBJHBAHKTGYVGT-ZXFLCMHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@@H]2[C@H](C(S1)CCCCC(=O)O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 |
