Chemical Components in the PDB

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4OB : Summary

Code

4OB

One-letter code

X

Molecule name

N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
OpenEye OEToolkits 1.9.2 N-oxidanyl-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide

Formula

C14 H11 F3 N2 O

Formal charge

0

Molecular weight

280.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(c1cccc(c1)/C(NO)=N\c2ccccc2)(F)F
SMILES CACTVS 3.385 ONC(=Nc1ccccc1)c2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)N=C(c2cccc(c2)C(F)(F)F)NO
Canonical SMILES CACTVS 3.385 ONC(=Nc1ccccc1)c2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)/N=C(\c2cccc(c2)C(F)(F)F)/NO

IUPAC InChI

InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)

IUPAC InChI key

SFPWZRCGYUTPNJ-UHFFFAOYSA-N
4OB

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-27

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned