SH3

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

Created:2013-11-14
Last modified:  2014-03-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count58
Aromatic Bond Count6
2D diagram of SH3

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Systematic Name (OpenEye OEToolkits)[(3R)-4-[[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
FormulaC18 H27 N2 O9 P
Molecular Weight446.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
SMILESCACTVS3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
SMILESOpenEye OEToolkits1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
Canonical SMILESCACTVS3.385 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
InChIInChI1.03 InChI=1S/C18H27N2O9P/c1-18(2,10-29-30(24,25)26)16(22)17(23)20-8-6-15(21)19-7-5-12-3-4-13-14(9-12)28-11-27-13/h3-4,9,16,22H,5-8,10-11H2,1-2H3,(H,19,21)(H,20,23)(H2,24,25,26)/t16-/m0/s1
InChIKeyInChI1.03 OQCPPROGRWYIDC-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 73010392