Chemical Components in the PDB

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QJ7 : Summary

Code

QJ7

One-letter code

X

Molecule name

6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]pyridin-3-yl]oxymethyl]-4-methyl-pyridin-2-amine

Formula

C21 H23 F N4 O

Formal charge

0

Molecular weight

366.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
SMILES CACTVS 3.370 Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F

IUPAC InChI

InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)

IUPAC InChI key

IGLNPZZNPBQOMM-UHFFFAOYSA-N
QJ7

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-28

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned