0H6

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Summary

Name:6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
Formula:C18 H19 F3 N4 O3
Formal charge:0
Molecular weight:396.364 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
OpenEye OEToolkits1.7.66-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(nc1)NC(=O)C(n2cc(nc2)C(F)(F)F)CC3CCCC3
InChIInChI1.03InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
InChIKeyInChI1.03GKMLFBRLRVQVJO-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n3cnc(c3)C(F)(F)F)nc1
SMILESCACTVS3.370OC(=O)c1ccc(NC(=O)[CH](CC2CCCC2)n3cnc(c3)C(F)(F)F)nc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ncc1C(=O)O)NC(=O)[C@H](CC2CCCC2)n3cc(nc3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(ncc1C(=O)O)NC(=O)C(CC2CCCC2)n3cc(nc3)C(F)(F)F
171916
PDB entries from 2020-12-02