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Summary Geometry Related PDB entries

1NE

Summary

Name:	N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
Formula:	C17 H18 F3 N3 O
Formal charge:	0
Formula weight:	337.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
OpenEye OEToolkits	1.7.0	N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3
SMILES_CANONICAL	CACTVS	3.370	CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
SMILES	CACTVS	3.370	CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
SMILES	OpenEye OEToolkits	1.7.0	CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
InChI	InChI	1.03	InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3
InChIKey	InChI	1.03	UDKLBQULCJTEOC-UHFFFAOYSA-N

219140

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