1UF
Summary
| Name: | N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid |
| Formula: | C19 H18 Cl N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 479.894 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[[4-[(2-azanyl-6-methyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chloranyl-phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3Cl)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | DTVBRZFMWHDIOO-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)Cl)C(=O)NC(CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)Cl)C(=O)NC(CCC(=O)O)C(=O)O |
