Chemical Components in the PDB

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CKE : Summary

Code

CKE

One-letter code

X

Molecule name

1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
OpenEye OEToolkits 1.5.0 [7-cyclohexyl-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methanamine

Formula

C25 H34 N6

Formal charge

0

Molecular weight

418.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc2cc(n(c2nc1CN)C3CCCCC3)Cc4ccc(cc4)N5CCN(C)CC5
SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN

IUPAC InChI

InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3

IUPAC InChI key

GCJSOJRPNOWSEH-UHFFFAOYSA-N
CKE

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-24

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned