Chemical Components in the PDB

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LJD : Summary

Code

LJD

One-letter code

X

Molecule name

N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-chlorophenyl)methyl]-1-methyl-pyrazole-4-carboxamide

Formula

C12 H12 Cl N3 O

Formal charge

0

Molecular weight

249.696 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C
SMILES CACTVS 3.385 Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17)

IUPAC InChI key

LBSYJSKGYMMGBC-UHFFFAOYSA-N
LJD

wwPDB Information

Atom count

29 (17 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