Chemical Components in the PDB

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QQ1 : Summary

Code

QQ1

One-letter code

X

Molecule name

2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[1-(cyclohexylmethyl)-4-phenyl-1H-imidazol-5-yl][1,3]thiazolo[5,4-d]pyrimidin-7-amine
OpenEye OEToolkits 1.6.1 2-[3-(cyclohexylmethyl)-5-phenyl-imidazol-4-yl]-[1,3]thiazolo[4,5-e]pyrimidin-7-amine

Formula

C21 H22 N6 S

Formal charge

0

Molecular weight

390.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N
SMILES CACTVS 3.352 Nc1ncnc2sc(nc12)c3n(CC4CCCCC4)cnc3c5ccccc5
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2c(n(cn2)CC3CCCCC3)c4nc5c(ncnc5s4)N
Canonical SMILES CACTVS 3.352 Nc1ncnc2sc(nc12)c3n(CC4CCCCC4)cnc3c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2c(n(cn2)CC3CCCCC3)c4nc5c(ncnc5s4)N

IUPAC InChI

InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)

IUPAC InChI key

FACMGTJQTMTYEF-UHFFFAOYSA-N
QQ1

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned