G8W

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Summary

Name:(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:C17 H21 F N4 O8
Formal charge:0
Molecular weight:428.369 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1
InChIKeyInChI1.03OAJLMFWIFAWMDP-QWRGUYRKSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O
SMILESCACTVS3.385OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ncc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F
SMILESOpenEye OEToolkits2.0.6c1cc(ncc1NC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F