Chemical Components in the PDB

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DT5 : Summary

Code

DT5

One-letter code

X

Molecule name

4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[(5-cyclohexyloxy-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)amino]benzenesulfonamide

Formula

C17 H20 N6 O3 S

Formal charge

0

Molecular weight

388.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OC4CCCCC4
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc4ncnn24)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)OC4CCCCC4)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc4ncnn24)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)OC4CCCCC4)S(=O)(=O)N

IUPAC InChI

InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)

IUPAC InChI key

RPJIMTALCNCQLV-UHFFFAOYSA-N
DT5

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned