A1CJW
Summary
| Name: | (3S)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C16 H14 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 326.307 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-(4-hydroxyphenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C16H14N4O4/c21-10-3-1-9(2-4-10)12(7-13(22)23)20-16(24)14-11-5-6-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | PCMJJRHLOPNZKL-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(O)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)O |
