Chemical Components in the PDB

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LEJ : Summary

Code

LEJ

One-letter code

X

Molecule name

1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.6 1-[bis(fluoranyl)methyl]-~{N}-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide

Formula

C12 H10 F3 N3 O

Formal charge

0

Molecular weight

269.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2(ccc(C(NCc1ccc(F)cc1)=O)n2)C(F)F
SMILES CACTVS 3.385 FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F
Canonical SMILES CACTVS 3.385 FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F

IUPAC InChI

InChI=1S/C12H10F3N3O/c13-9-3-1-8(2-4-9)7-16-11(19)10-5-6-18(17-10)12(14)15/h1-6,12H,7H2,(H,16,19)

IUPAC InChI key

VWUCCGXVOAIBBR-UHFFFAOYSA-N
LEJ

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned