A1CJS
Summary
| Name: | (3R)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid |
| Formula: | C15 H12 Br N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 390.191 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-(4-bromophenyl)-3-[(9H-purine-6-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-(4-bromophenyl)-3-(9~{H}-purin-6-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cnc12 |
| InChI | InChI | 1.06 | InChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m1/s1 |
| InChIKey | InChI | 1.06 | SHPMZPONFDRNOU-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ncnc2[nH]cnc12)c3ccc(Br)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C(CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2)Br |
