A1AKZ
Summary
| Name: | (3S)-3-[3-(methanesulfonamido)phenyl]-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C17 H17 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 403.412 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-[3-(methanesulfonamido)phenyl]-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[3-(methylsulfonylamino)phenyl]-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CS(=O)(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C17H17N5O5S/c1-28(26,27)22-11-4-2-3-10(7-11)13(8-14(23)24)21-17(25)15-12-5-6-18-16(12)20-9-19-15/h2-7,9,13,22H,8H2,1H3,(H,21,25)(H,23,24)(H,18,19,20)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | SSZRKFQGEKLBHY-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1cccc(c1)[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
