Chemical Components in the PDB

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YKN : Summary

Code

YKN

One-letter code

X

Molecule name

2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole
OpenEye OEToolkits 1.7.2 2-[bis(fluoranyl)-(4-methylpyrimidin-2-yl)sulfanyl-methyl]-1,3-benzoxazole

Formula

C13 H9 F2 N3 O S

Formal charge

0

Molecular weight

293.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2
SMILES CACTVS 3.370 Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1
SMILES OpenEye OEToolkits 1.7.2 Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F
Canonical SMILES CACTVS 3.370 Cc1ccnc(SC(F)(F)c2oc3ccccc3n2)n1
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F

IUPAC InChI

InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3

IUPAC InChI key

VJAIXDQDRKEAAZ-UHFFFAOYSA-N
YKN

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-31

Last modified at

2011-08-12

Status

Released

Obsoleted

Not Assigned