Chemical Components in the PDB

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LJ7 : Summary

Code

LJ7

One-letter code

X

Molecule name

N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-fluorophenyl)methyl]-1-propan-2-yl-pyrazole-3-carboxamide

Formula

C14 H16 F N3 O

Formal charge

0

Molecular weight

261.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C
SMILES CACTVS 3.385 CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1ccc(n1)C(=O)NCc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1ccc(n1)C(=O)NCc2ccc(cc2)F

IUPAC InChI

InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19)

IUPAC InChI key

LNEKDDDRHINJQA-UHFFFAOYSA-N
LJ7

wwPDB Information

Atom count

35 (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