Chemical Components in the PDB

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5KH : Summary

Code

5KH

One-letter code

X

Molecule name

N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
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

Formula

C25 H19 F3 N2 O3

Formal charge

0

Molecular weight

452.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(F)(F)F)cc(c1)C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)=O
SMILES CACTVS 3.385 CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O
Canonical SMILES CACTVS 3.385 CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O

IUPAC InChI

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

IUPAC InChI key

GRQZQCNAGDASPY-UHFFFAOYSA-N
5KH

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-12

Last modified at

2015-10-16

Status

Released

Obsoleted

Not Assigned