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- ChemComp-DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}B... -

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Basic information

EntryDatabase: PDB chemical components / ID: DT5
NameName: 4-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-A]pyrimidin-7-yl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C17H20N6O3S / Number of atoms: 47 / Formula weight: 388.444 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DT5
History
Create componentNov 10, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc4ncnn24)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2cc(nc3n2ncn3)OC4CCCCC4)S(=O)(=O)N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03RPJIMTALCNCQLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.04-[(5-cyclohexyloxy-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)amino]benzenesulfonamide

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PDB entries

Showing all 2 items

PDB-2c6m:
Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor

PDB-2c6t:
Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor

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