Chemical Components in the PDB

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KIN : Summary

Code

KIN

One-letter code

X

Molecule name

1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.0 3-(4-pyridin-4-yloxyphenyl)-1-[3-(trifluoromethyl)phenyl]urea

Formula

C19 H14 F3 N3 O2

Formal charge

0

Molecular weight

373.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cccc(c1)NC(=O)Nc3ccc(Oc2ccncc2)cc3
SMILES CACTVS 3.341 FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F
Canonical SMILES CACTVS 3.341 FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)

IUPAC InChI key

DDDLGNOZDKDSEG-UHFFFAOYSA-N
KIN

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned