A1B62
Summary
| Name: | N-{4-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid |
| Formula: | C20 H21 F N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 496.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{4-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[4-[4-(2-azanyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoranyl-thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(CCC(=O)O)NC(=O)c1scc(CCCCc2cc3C(=O)NC(N)=Nc3s2)c1F |
| InChI | InChI | 1.06 | InChI=1S/C20H21FN4O6S2/c21-14-9(8-32-15(14)17(29)23-12(19(30)31)5-6-13(26)27)3-1-2-4-10-7-11-16(28)24-20(22)25-18(11)33-10/h7-8,12H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H3,22,24,25,28)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | WMUHYWZCFKANFD-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2sc(CCCCc3csc(C(=O)N[CH](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)NC(CCC(=O)O)C(=O)O |
