OG7
Summary
| Name: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid |
| Formula: | C21 H17 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 403.391 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-[(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1C(Nc2ccccc2C(=O)O)=O)Cc4c3c(NC(=NC3=O)N)nc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28) |
| InChIKey | InChI | 1.03 | NQGAZNWSUPTLIO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2c(Cc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)c[nH]c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2c(Cc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)c[nH]c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)N=C(N4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)N=C(N4)N |
