A1CJ1
Summary
| Name: | (3S)-3-(pyridin-2-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C15 H13 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 311.295 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-(pyridin-2-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-pyridin-2-yl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccccn1 |
| InChI | InChI | 1.06 | InChI=1S/C15H13N5O3/c21-12(22)7-11(10-3-1-2-5-16-10)20-15(23)13-9-4-6-17-14(9)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | PEMJLQUPMOSBSQ-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccn3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
