A1IO2
Summary
| Name: | (2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid |
| Formula: | C17 H15 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 321.333 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H15N5O2/c23-17(24)14(7-10-8-19-13-4-2-1-3-11(10)13)22-16-12-5-6-18-15(12)20-9-21-16/h1-6,8-9,14,19H,7H2,(H,23,24)(H2,18,20,21,22)/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | NOYXATOHIUTWQW-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)Nc3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)Nc3c4cc[nH]c4ncn3 |
