XSI
Summary
| Name: | N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid |
| Formula: | C21 H23 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 473.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[5-[4-(2-azanyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)butyl]pyridin-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cn1)CCCCc1cc2C(=O)NC(N)=Nc2s1 |
| InChI | InChI | 1.06 | InChI=1S/C21H23N5O6S/c22-21-25-17(29)13-9-12(33-19(13)26-21)4-2-1-3-11-5-6-14(23-10-11)18(30)24-15(20(31)32)7-8-16(27)28/h5-6,9-10,15H,1-4,7-8H2,(H,24,30)(H,27,28)(H,31,32)(H3,22,25,26,29)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | BKEFFQOOMQZMDH-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
