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Summary Geometry Related PDB entries

O47

Summary

Name:	3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
Formula:	C18 H19 F3 N4 O
Formal charge:	0
Formula weight:	364.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
OpenEye OEToolkits	1.7.0	3-[2-(iminomethyl)-6-propyl-pyrimidin-4-yl]-N,N-dimethyl-5-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[N@H])c2
SMILES_CANONICAL	CACTVS	3.370	CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
SMILES	CACTVS	3.370	CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	[H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C)CCC
SMILES	OpenEye OEToolkits	1.7.0	CCCc1cc(nc(n1)C=N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
InChI	InChI	1.03	InChI=1S/C18H19F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-10,22H,4-5H2,1-3H3/b22-10+
InChIKey	InChI	1.03	FLPAOFVJMBOQGB-LSHDLFTRSA-N

218853

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