Chemical Components in the PDB

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Q2N : Summary

Code

Q2N

One-letter code

X

Molecule name

2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide

Formula

C16 H12 F N3 O S

Formal charge

0

Molecular weight

313.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F

IUPAC InChI

InChI=1S/C16H12FN3OS/c17-12-6-4-11(5-7-12)9-15(21)20-16-19-14(10-22-16)13-3-1-2-8-18-13/h1-8,10H,9H2,(H,19,20,21)

IUPAC InChI key

MILLBOMBXCCZHF-UHFFFAOYSA-N
Q2N

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-27

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned