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



8KT : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C33 C C23 N N N 0 3.932 0.04 0.155
2 O34 O O6 N N N 0 4.523 -0.801 0.801
3 C35 C C24 N Y N 0 2.468 -0.056 -0.02
4 C36 C C25 N Y N 0 1.761 -1.114 0.557
5 C37 C C26 N Y N 0 0.395 -1.198 0.391
6 C38 C C27 N Y N 0 -0.276 -0.237 -0.346
7 C39 C C28 N Y N 0 0.418 0.813 -0.92
8 C40 C C29 N Y N 0 1.784 0.912 -0.757
9 C41 C C30 N N N 0 -1.769 -0.336 -0.524
10 C42 C C31 N N N 0 -2.624 0.363 0.535
11 F43 F F1 N N N 0 -3.979 0.183 0.234
12 F44 F F2 N N N 0 -2.349 -0.184 1.793
13 F45 F F3 N N N 0 -2.327 1.73 0.545
14 N46 N N5 N N N 0 -2.318 -1.513 -1.202
15 N47 N N6 N N N 0 -2.306 -0.473 -1.88
16 H30 H H30 N N N 0 2.284 -1.864 1.132
17 H31 H H31 N N N 0 -0.153 -2.015 0.836
18 H32 H H32 N N N 0 -0.112 1.559 -1.494
19 H33 H H33 N N N 0 2.324 1.733 -1.205
20 OXT O OXT N N Y 0 4.609 1.065 -0.398
21 HXT H HXT N N Y 0 5.565 1.088 -0.254



8KT : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N46 N47 N N doub 1.24 N N
2 N46 C41 N C sing 1.47 N N
3 N47 C41 N C sing 1.46 N N
4 F43 C42 F C sing 1.4 N N
5 C41 C42 C C sing 1.53 N N
6 C41 C38 C C sing 1.51 N N
7 C42 F45 C F sing 1.4 N N
8 C42 F44 C F sing 1.4 N N
9 C39 C38 C C doub 1.38 N Y
10 C39 C40 C C sing 1.38 N Y
11 C38 C37 C C sing 1.38 N Y
12 C40 C35 C C doub 1.4 N Y
13 C37 C36 C C doub 1.38 N Y
14 C35 C36 C C sing 1.4 N Y
15 C35 C33 C C sing 1.48 N N
16 C33 O34 C O doub 1.21 N N
17 C36 H30 C H sing 1.08 N N
18 C37 H31 C H sing 1.08 N N
19 C39 H32 C H sing 1.08 N N
20 C40 H33 C H sing 1.08 N N
21 C33 OXT C O sing 1.35 N N
22 OXT HXT O H sing 0.97 N N



8KT : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
8KT 7x3p Open in New Window Sub-component 1 1