3YA
Summary
| Name: | N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid |
| Formula: | C22 H24 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 472.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[4-[4-(2-azanyl-4-oxidanylidene-1H-thieno[2,3-d]pyrimidin-6-yl)butyl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1C(NC(CCC(O)=O)C(O)=O)=O)CCCCc2sc3NC(=NC(=O)c3c2)N |
| InChI | InChI | 1.03 | InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | KVBZUTNKUVNMNN-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)sc2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)sc2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
