Chemical Components in the PDB

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LE9 : Summary

Code

LE9

One-letter code

X

Molecule name

4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-bromanyl-5-(trifluoromethyl)-1~{H}-pyrazol-3-amine

Formula

C4 H3 Br F3 N3

Formal charge

0

Molecular weight

229.986 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1n[nH]c(c1Br)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1(c([nH]nc1N)C(F)(F)F)Br
Canonical SMILES CACTVS 3.385 Nc1n[nH]c(c1Br)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1(c([nH]nc1N)C(F)(F)F)Br

IUPAC InChI

InChI=1S/C4H3BrF3N3/c5-1-2(4(6,7)8)10-11-3(1)9/h(H3,9,10,11)

IUPAC InChI key

ZHAMWMKUYVFDJH-UHFFFAOYSA-N
LE9

wwPDB Information

Atom count

14 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-01

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned



LE9 : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.554 0.467 0.002
2 C2 C C2 N Y N 0 1.28 1.67 0.001
3 C3 C C3 N Y N 0 -0.762 0.777 0.0
4 C4 C C4 N N N 0 -1.905 -0.205 0.001
5 F1 F F1 N N N 0 -1.828 -1.011 -1.14
6 F2 F F2 N N N 0 -1.831 -1.007 1.145
7 F3 F F3 N N N 0 -3.119 0.491 -0.002
8 N1 N N1 N Y N 0 0.422 2.662 -0.002
9 N2 N N2 N Y N 0 -0.871 2.123 -0.003
10 N3 N N3 N N N 0 2.675 1.788 0.003
11 BR1 BR BR1 N N N 0 1.288 -1.276 -0.001
12 H2 H H2 N N N 0 3.23 0.993 0.005
13 H3 H H3 N N N 0 3.087 2.667 0.001
14 H1 H H1 N N N 0 -1.699 2.628 -0.005



LE9 : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR1 C1 BR C sing 1.89 N N
2 N3 C2 N C sing 1.4 N N
3 C2 C1 C C sing 1.41 N Y
4 C2 N1 C N doub 1.31 N Y
5 C1 C3 C C doub 1.35 N Y
6 N1 N2 N N sing 1.4 N Y
7 F2 C4 F C sing 1.4 N N
8 C3 N2 C N sing 1.35 N Y
9 C3 C4 C C sing 1.51 N N
10 C4 F3 C F sing 1.4 N N
11 C4 F1 C F sing 1.4 N N
12 N3 H2 N H sing 0.97 N N
13 N3 H3 N H sing 0.97 N N
14 N2 H1 N H sing 0.97 N N



LE9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LE9 8a92 Open in New Window Bound ligand 2 1