Chemical Components in the PDB

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LV4 : Summary

Code

LV4

One-letter code

X

Molecule name

1-[2-(trifluoromethyloxy)phenyl]thiourea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[2-(trifluoromethyloxy)phenyl]thiourea

Formula

C8 H7 F3 N2 O S

Formal charge

0

Molecular weight

236.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=S)Nc1ccccc1OC(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)NC(=S)N)OC(F)(F)F
Canonical SMILES CACTVS 3.385 NC(=S)Nc1ccccc1OC(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)NC(=S)N)OC(F)(F)F

IUPAC InChI

InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-4-2-1-3-5(6)13-7(12)15/h1-4H,(H3,12,13,15)

IUPAC InChI key

HYKOSRYWIURWQI-UHFFFAOYSA-N
LV4

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-15

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned