A1AKT
Summary
| Name: | N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine |
| Formula: | C11 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 234.254 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Nc1ncnc2[NH]ccc21)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C11H14N4O2/c1-6(2)8(11(16)17)15-10-7-3-4-12-9(7)13-5-14-10/h3-6,8H,1-2H3,(H,16,17)(H2,12,13,14,15)/t8-/m1/s1 |
| InChIKey | InChI | 1.06 | JDFXIEGECAJIPV-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](C(=O)O)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)O)Nc1c2cc[nH]c2ncn1 |
