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Summary Geometry Related PDB entries

5KH

Summary

Name:	N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
Formula:	C25 H19 F3 N2 O3
Formal charge:	0
Formula weight:	452.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
OpenEye OEToolkits	1.9.2	N-(1-ethanoylindol-3-yl)-N-(2-methyl-5-oxidanyl-phenyl)-3-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(C(F)(F)F)cc(c1)C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)=O
InChI	InChI	1.03	InChI=1S/C25H19F3N2O3/c1-15-10-11-19(32)13-22(15)30(24(33)17-6-5-7-18(12-17)25(26,27)28)23-14-29(16(2)31)21-9-4-3-8-20(21)23/h3-14,32H,1-2H3
InChIKey	InChI	1.03	GRQZQCNAGDASPY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
SMILES	CACTVS	3.385	CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O

222415

数据于2024-07-10公开中

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