G71
Summary
| Name: | N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| Formula: | C20 H23 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 461.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[5-[4-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2c3nc(CCCCc1sc(C(NC(CCC(=O)O)C(O)=O)=O)cc1)cc3C(N=C2N)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | ADFLVKAWSSGDBU-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
