A1CJT
Summary
| Name: | (3R)-3-(4-bromo-2-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C17 H15 Br N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 403.23 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-(4-bromo-2-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-(4-bromanyl-2-methyl-phenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccc(c(C)c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C17H15BrN4O3/c1-9-6-10(18)2-3-11(9)13(7-14(23)24)22-17(25)15-12-4-5-19-16(12)21-8-20-15/h2-6,8,13H,7H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | HNUSOTYOPVBELS-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Br)ccc1[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | Cc1cc(Br)ccc1[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br |
