A1CJ3
Summary
| Name: | (3S)-3-(4-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic 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 | (3S)-3-(4-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-(4-methylphenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C17H16N4O3/c1-10-2-4-11(5-3-10)13(8-14(22)23)21-17(24)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | TXPLYWXNXJKSIH-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
