Chemical Components in the PDB

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JOM : Summary

Code

JOM

One-letter code

X

Molecule name

5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione
OpenEye OEToolkits 2.0.6 5-[[4-(trifluoromethyl)phenyl]amino]-3~{H}-1,3,4-thiadiazole-2-thione

Formula

C9 H6 F3 N3 S2

Formal charge

0

Molecular weight

277.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2
SMILES CACTVS 3.385 FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2
Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2

IUPAC InChI

InChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)

IUPAC InChI key

ZYXQGZKFNXNWHP-UHFFFAOYSA-N
JOM

wwPDB Information

Atom count

23 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned