A1JKG
Summary
| Name: | 2-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)methyl]benzoic acid |
| Formula: | C15 H12 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 296.281 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)methyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H12N4O3/c20-14(12-11-5-6-16-13(11)19-8-18-12)17-7-9-3-1-2-4-10(9)15(21)22/h1-6,8H,7H2,(H,17,20)(H,21,22)(H,16,18,19) |
| InChIKey | InChI | 1.06 | KWGGLIZWEWHILW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1CNC(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1CNC(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNC(=O)c2c3cc[nH]c3ncn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNC(=O)c2c3cc[nH]c3ncn2)C(=O)O |
