Chemical Components in the PDB

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8KT : Summary

Code

8KT

One-letter code

X

Molecule name

4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid

Formula

C9 H5 F3 N2 O2

Formal charge

0

Molecular weight

230.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F

IUPAC InChI

InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)

IUPAC InChI key

CZPAJVBVULSLGG-UHFFFAOYSA-N

Is part of

8VG
8KT

wwPDB Information

Atom count

21 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-09

Last modified at

2023-09-01

Status

Released

Obsoleted

Not Assigned