A1DBP
Summary
| Name: | (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic 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-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-(4-bromophenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccc(cc1)C(C)(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C17H15BrN4O3/c1-17(8-13(23)24,10-2-4-11(18)5-3-10)22-16(25)14-12-6-7-19-15(12)21-9-20-14/h2-7,9H,8H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | GYJBYQDFYJPJSX-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3 |
| SMILES | CACTVS | 3.385 | C[C](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@](CC(=O)O)(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CC(=O)O)(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2 |
