Chemical Components in the PDB

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JJS : Summary

Code

JJS

One-letter code

X

Molecule name

5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile

Formula

C20 H15 F3 N4 O2

Formal charge

0

Molecular weight

400.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C

IUPAC InChI

InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1

IUPAC InChI key

PGIVGIFOWOVINL-GOSISDBHSA-N
JJS

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-17

Last modified at

2015-08-14

Status

Released

Obsoleted

Not Assigned