39X

3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine

Created:2014-07-14
Last modified:  2014-09-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count47
Aromatic Bond Count21
2D diagram of 39X

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

Name3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
Systematic Name (OpenEye OEToolkits)(2R)-3-(6-fluoranyl-1H-benzimidazol-2-yl)-2-(naphthalen-2-ylcarbonylamino)propanoic acid
FormulaC21 H16 F N3 O3
Molecular Weight377.368
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4
SMILESCACTVS3.385OC(=O)[CH](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits1.9.2c1ccc2cc(ccc2c1)C(=O)NC(Cc3[nH]c4cc(ccc4n3)F)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)[C@@H](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n3)F)C(=O)O
InChIInChI1.03 InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyInChI1.03 NKMPZFCFXCJBEY-GOSISDBHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3322219
PubChem 11675244
ChEMBL CHEMBL3322219