A1CKB
Summary
| Name: | (3S)-3-phenyl-3-[(9H-purine-6-carbonyl)amino]propanoic acid |
| Formula: | C15 H13 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 311.295 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-phenyl-3-[(9H-purine-6-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-phenyl-3-(9~{H}-purin-6-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(NC(=O)c1ncnc2[NH]cnc12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C15H13N5O3/c21-11(22)6-10(9-4-2-1-3-5-9)20-15(23)13-12-14(18-7-16-12)19-8-17-13/h1-5,7-8,10H,6H2,(H,20,23)(H,21,22)(H,16,17,18,19)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | FITCGCGTYNVVDR-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)c1ncnc2[nH]cnc12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ncnc2[nH]cnc12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(CC(=O)O)NC(=O)c2c3c([nH]cn3)ncn2 |
