Chemical Components in the PDB

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2RJ : Summary

Code

2RJ

One-letter code

X

Molecule name

2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine
OpenEye OEToolkits 1.7.6 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidine

Formula

C26 H26 F N5 O

Formal charge

0

Molecular weight

443.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc5ccc(c1ncn(c1c3nc(Oc2cccc(c2C)C)ncc3)C4CCNCC4)cc5
SMILES CACTVS 3.385 Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3

IUPAC InChI key

YJNZNIAEANFDMJ-UHFFFAOYSA-N
2RJ

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-13

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned