Chemical Components in the PDB

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1QN : Summary

Code

1QN

One-letter code

X

Molecule name

1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine
OpenEye OEToolkits 1.7.6 1-[4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]pyridin-2-yl]-N-methyl-methanamine

Formula

C17 H17 F N4

Formal charge

0

Molecular weight

296.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc(c1nn(cc1c2ccnc(c2)CNC)C)cc3
SMILES CACTVS 3.370 CNCc1cc(ccn1)c2cn(C)nc2c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 CNCc1cc(ccn1)c2cn(nc2c3ccc(cc3)F)C
Canonical SMILES CACTVS 3.370 CNCc1cc(ccn1)c2cn(C)nc2c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCc1cc(ccn1)c2cn(nc2c3ccc(cc3)F)C

IUPAC InChI

InChI=1S/C17H17FN4/c1-19-10-15-9-13(7-8-20-15)16-11-22(2)21-17(16)12-3-5-14(18)6-4-12/h3-9,11,19H,10H2,1-2H3

IUPAC InChI key

UEPOHWWKVBWCFV-UHFFFAOYSA-N
1QN

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-27

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned