Chemical Components in the PDB

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B1V : Summary

Code

B1V

One-letter code

X

Molecule name

2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL

Synonyms

2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol
OpenEye OEToolkits 1.5.0 2-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-yl-ethanone

Formula

C12 H14 F3 N3 O2 S

Formal charge

0

Molecular weight

321.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F
SMILES CACTVS 3.341 Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
Canonical SMILES CACTVS 3.341 Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F

IUPAC InChI

InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)

IUPAC InChI key

UDBHGUOSOKOIAX-UHFFFAOYSA-N
B1V

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned