V9A
Summary
| Name: | N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid |
| Formula: | C20 H22 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 462.476 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]furan-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]furan-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(CCC(C(O)=O)NC(=O)c3ccc(CCCCc1cc2c(s1)N=C(N)NC2=O)o3)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H22N4O7S/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | LYDGQYDYRQVOBF-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2sc(CCCCc3oc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2sc(CCCCc3oc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(oc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(oc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
