Chemical Components in the PDB

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6RV : Summary

Code

6RV

One-letter code

X

Molecule name

(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Formula

C16 H8 Cl F6 N5 O S

Formal charge

0

Molecular weight

467.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
SMILES OpenEye OEToolkits 2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1
Canonical SMILES OpenEye OEToolkits 2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F

IUPAC InChI

InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1

IUPAC InChI key

FTIBNGABJNFFAI-POYBYMJQSA-N
6RV

wwPDB Information

Atom count

38 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-09

Last modified at

2016-07-08

Status

Released

Obsoleted

Not Assigned