Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CVN : Summary

Code

CVN

One-letter code

X

Molecule name

4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

Formula

C15 H8 F6 N2 O2

Formal charge

0

Molecular weight

362.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)

IUPAC InChI key

KVAIBQQTUBXORG-UHFFFAOYSA-N
CVN

wwPDB Information

Atom count

33 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-08

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned