XSO
Summary
| Name: | N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid |
| Formula: | C21 H22 F N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 491.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[5-[4-(2-azanyl-4-oxidanylidene-1~{H}-thieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoranyl-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)c1ncc(cc1F)CCCCc1cc2C(=O)N=C(N)Nc2s1 |
| InChI | InChI | 1.06 | InChI=1S/C21H22FN5O6S/c22-13-7-10(9-24-16(13)18(31)25-14(20(32)33)5-6-15(28)29)3-1-2-4-11-8-12-17(30)26-21(23)27-19(12)34-11/h7-9,14H,1-6H2,(H,25,31)(H,28,29)(H,32,33)(H3,23,26,27,30)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | USGRXMVHCFOWQP-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)sc2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[CH](CCC(O)=O)C(O)=O)c(F)c3)sc2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCc2cc3c(s2)NC(=NC3=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)CCCCc2cc3c(s2)NC(=NC3=O)N |
