A1CKL
Summary
| Name: | (3S)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C16 H14 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 310.307 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-phenyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | DSQVRPGBZMQFOG-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2 |
