W06

(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid

Created: 2016-02-17
Last modified:  2017-02-08

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count45
Aromatic Bond Count10
2D diagram of W06
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
FormulaC17 H11 F11 N2 O3
Molecular Weight500.263
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILESCACTVS3.385 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI1.03 InChI=1S/C17H11F11N2O3/c18-13(19,14(20,21)15(22,23)16(24,25)17(26,27)28)12(33)30-10(11(31)32)5-7-6-29-9-4-2-1-3-8(7)9/h1-4,6,10,29H,5H2,(H,30,33)(H,31,32)/t10-/m0/s1
InChIKeyInChI1.03 HOHTXGBLBJYLPP-JTQLQIEISA-N

Related Resource References

Resource NameReference
PubChem 124081153