Chemical Components in the PDB

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7T0 : Summary

Code

7T0

One-letter code

X

Molecule name

1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole

Formula

C9 H4 Cl2 F3 N3

Formal charge

0

Molecular weight

282.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1n2ccnn2)Cl)C(F)(F)F)Cl
Canonical SMILES CACTVS 3.385 FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1n2ccnn2)Cl)C(F)(F)F)Cl

IUPAC InChI

InChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H

IUPAC InChI key

XVFXHCLMGYJAQI-UHFFFAOYSA-N
7T0

wwPDB Information

Atom count

21 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-25

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned



7T0 : 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 C11 C C1 N Y N 0 1.053 -0.041 0.004
2 C01 C C2 N Y N 0 -1.23 -0.778 0.005
3 C05 C C3 N Y N 0 -4.762 -0.675 -0.008
4 C06 C C4 N Y N 0 -3.614 -1.393 -0.005
5 C07 C C5 N Y N 0 -0.803 -2.098 0.005
6 C08 C C6 N Y N 0 0.548 -2.386 0.01
7 C09 C C7 N Y N 0 1.476 -1.359 0.004
8 C12 C C8 N N N 0 2.066 1.074 -0.002
9 C16 C C9 N Y N 0 -0.297 0.252 0.005
10 F13 F F1 N N N 0 1.53 2.187 -0.661
11 F14 F F2 N N N 0 2.386 1.422 1.315
12 F15 F F3 N N N 0 3.222 0.651 -0.667
13 N02 N N1 N Y N 0 -2.602 -0.483 0.0
14 N03 N N2 N Y N 0 -3.122 0.694 0.001
15 N04 N N3 N Y N 0 -4.405 0.614 -0.004
16 CL10 CL CL1 N N N 0 3.173 -1.725 -0.004
17 CL17 CL CL2 N N N 0 -0.828 1.905 0.006
18 H1 H H1 N N N 0 -5.769 -1.067 -0.017
19 H2 H H2 N N N 0 -3.521 -2.469 -0.007
20 H3 H H3 N N N 0 -1.526 -2.9 0.005
21 H4 H H4 N N N 0 0.881 -3.413 0.01



7T0 : 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 F13 C12 F C sing 1.4 N N
2 CL17 C16 CL C sing 1.74 N N
3 C12 F15 C F sing 1.4 N N
4 C12 F14 C F sing 1.4 N N
5 C12 C11 C C sing 1.51 N N
6 C16 C11 C C doub 1.38 N Y
7 C16 C01 C C sing 1.39 N Y
8 C05 C06 C C doub 1.35 N Y
9 C05 N04 C N sing 1.34 N Y
10 C06 N02 C N sing 1.36 N Y
11 N04 N03 N N doub 1.29 N Y
12 C11 C09 C C sing 1.38 N Y
13 N02 N03 N N sing 1.29 N Y
14 N02 C01 N C sing 1.4 N N
15 C01 C07 C C doub 1.39 N Y
16 C09 CL10 C CL sing 1.74 N N
17 C09 C08 C C doub 1.38 N Y
18 C07 C08 C C sing 1.38 N Y
19 C05 H1 C H sing 1.08 N N
20 C06 H2 C H sing 1.08 N N
21 C07 H3 C H sing 1.08 N N
22 C08 H4 C H sing 1.08 N N



7T0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7T0 7pk3 Open in New Window Bound ligand 1 1