G94
Summary
| Name: | N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| Formula: | C19 H21 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 447.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[5-[3-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2c3nc(CCCc1sc(C(NC(C(=O)O)CCC(O)=O)=O)cc1)cc3C(N=C2N)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | WMBYSCVMFMNUQV-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
