A1CNH
Summary
| Name: | (2R)-2-chloro-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
| Synonyms: | 2R-chlorobiotin |
| Formula: | C10 H15 Cl N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 278.756 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-2-chloro-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-2-chloranyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCC(Cl)C(=O)O)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C10H15ClN2O3S/c11-5(9(14)15)2-1-3-7-8-6(4-17-7)12-10(16)13-8/h5-8H,1-4H2,(H,14,15)(H2,12,13,16)/t5-,6+,7+,8+/m1/s1 |
| InChIKey | InChI | 1.06 | YEHKGRGJLXGOHX-KVPKETBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cl)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cl)CCC[CH]1SC[CH]2NC(=O)N[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@H]2[C@@H]([C@@H](S1)CCC[C@H](C(=O)O)Cl)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C2C(C(S1)CCCC(C(=O)O)Cl)NC(=O)N2 |
