FVW
Summary
Name: | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid |
Formula: | C18 H23 F N4 O8 |
Formal charge: | 0 |
Formula weight: | 442.396 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1 |
InChIKey | InChI | 1.03 | UUDMXDXHNXMSOT-RYUDHWBXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1 |
SMILES | CACTVS | 3.385 | CN(C(=O)CCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(c1ccc(nc1)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CN(c1ccc(nc1)F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |