Chemical Components in the PDB

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0CK : Summary

Code

0CK

One-letter code

X

Molecule name

4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.6 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

Formula

C19 H20 F N5

Formal charge

0

Molecular weight

337.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccc(c1ncn(c1c2nc(ncc2)N)C3CCCCC3)cc4
SMILES CACTVS 3.370 Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCCC4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)F
Canonical SMILES CACTVS 3.370 Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc(n4)N)F

IUPAC InChI

InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)

IUPAC InChI key

WUDBUIUHVNECTM-UHFFFAOYSA-N
0CK

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-08

Last modified at

2012-01-06

Status

Released

Obsoleted

Not Assigned