4NK

(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium

Created: 2015-04-21
Last modified:  2015-07-01

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Chemical Details

Formal Charge2
Atom Count60
Chiral Atom Count4
Bond Count60
Aromatic Bond Count5
2D diagram of 4NK
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Chemical Component Summary

Name(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
Systematic Name (OpenEye OEToolkits)[(2S)-3-[2-[(2R)-2-[[(4S)-4-azaniumyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]sulfinyl-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
FormulaC17 H29 N5 O8 S
Molecular Weight463.506
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC(C(CCC(=O)NC(C(O)=O)CS(=O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+])=O
SMILESCACTVS3.385C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.9.2C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)[NH3+])C(=O)O
Canonical SMILESCACTVS3.385 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C(=O)O
InChIInChI1.03 InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+2/t10-,11-,12-,31-/m0/s1
InChIKeyInChI1.03 SJHLSLUUWIBQNS-HBCRSHFUSA-P

Related Resource References

Resource NameReference
PubChem 91809509