A1CJ4
Summary
| Name: | (3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid |
| Formula: | C17 H16 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 324.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-phenyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(C)(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C17H16N4O3/c1-17(9-13(22)23,11-5-3-2-4-6-11)21-16(24)14-12-7-8-18-15(12)20-10-19-14/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | WMPCAEILPCSLHO-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C[C](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@](CC(=O)O)(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CC(=O)O)(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2 |
