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