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Summary Geometry Related PDB entries

0H4

Summary

Name:	(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
Formula:	C20 H22 F3 N3 O2
Formal charge:	0
Formula weight:	393.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
OpenEye OEToolkits	1.7.6	(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxidanylidene-4-(trifluoromethyl)pyridin-1-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C=1C=CN(C(=O)C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3
InChI	InChI	1.03	InChI=1S/C20H22F3N3O2/c1-13-6-7-17(24-12-13)25-19(28)16(10-14-4-2-3-5-14)26-9-8-15(11-18(26)27)20(21,22)23/h6-9,11-12,14,16H,2-5,10H2,1H3,(H,24,25,28)/t16-/m0/s1
InChIKey	InChI	1.03	QRULBTPYHROTAY-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1
SMILES	CACTVS	3.370	Cc1ccc(NC(=O)[CH](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(nc1)NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(nc1)NC(=O)C(CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F

225158

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