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Summary Geometry Related PDB entries

NU9

Summary

Name:	N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Formula:	C25 H21 F3 N4 O3 S
Formal charge:	0
Formula weight:	514.519 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
OpenEye OEToolkits	1.7.6	N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCOCC5
InChI	InChI	1.03	InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
InChIKey	InChI	1.03	HORXBWNTEDOVKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
SMILES	CACTVS	3.370	FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F

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