Chemical Components in the PDB

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EQF : Summary

Code

EQF

One-letter code

X

Molecule name

(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione

Formula

C12 H11 Cl F3 N3 O2

Formal charge

0

Molecular weight

321.683 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1[CH](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C
Canonical SMILES CACTVS 3.385 C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H](C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C

IUPAC InChI

InChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-8-4-3-7(9(13)17-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t5-,6+

IUPAC InChI key

VNVYEXPACGNQBD-OLQVQODUSA-N
EQF

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned