LYD
Summary
| Name: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID |
| Synonyms: | LY338529 |
| Formula: | C20 H23 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 397.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-valine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | MYENGRJSPURSQB-HNNXBMFYSA-N |
