Chemical Components in the PDB

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9WK : Summary

Code

9WK

One-letter code

X

Molecule name

4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

Formula

C19 H18 Cl F N4 O

Formal charge

0

Molecular weight

372.824 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N

IUPAC InChI

InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)

IUPAC InChI key

HOVSFDUYYXXWGJ-UHFFFAOYSA-N
9WK

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-19

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned