Chemical Components in the PDB

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FQJ : Summary

Code

FQJ

One-letter code

X

Molecule name

2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
OpenEye OEToolkits 2.0.6 2,4-bis(chloranyl)-~{N}-(5-methyl-2-phenyl-pyrazol-3-yl)benzamide

Formula

C17 H13 Cl2 N3 O

Formal charge

0

Molecular weight

346.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1n(c(cc1C)NC(c2ccc(cc2Cl)Cl)=O)c3ccccc3
SMILES CACTVS 3.385 Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n(n1)c2ccccc2)NC(=O)c3ccc(cc3Cl)Cl
Canonical SMILES CACTVS 3.385 Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n(n1)c2ccccc2)NC(=O)c3ccc(cc3Cl)Cl

IUPAC InChI

InChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23)

IUPAC InChI key

AJPLAFYBSJYISV-UHFFFAOYSA-N
FQJ

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-13

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned