Chemical Components in the PDB

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HUY : Summary

Code

HUY

One-letter code

X

Molecule name

1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
OpenEye OEToolkits 2.0.6 1-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]ethanone

Formula

C15 H12 F3 N O

Formal charge

0

Molecular weight

279.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(c1ccccc1Nc2cccc(c2)C(F)(F)F)=O
SMILES CACTVS 3.385 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

IUPAC InChI

InChI=1S/C15H12F3NO/c1-10(20)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)15(16,17)18/h2-9,19H,1H3

IUPAC InChI key

IYINOXIKOXORQM-UHFFFAOYSA-N
HUY

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-23

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned