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- ChemComp-DT1: 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: DT1
NameName: 4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-A]pyrimidin-7-yl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C18H22N6O3S / Number of atoms: 50 / Formula weight: 402.471 / Formal charge: 0
Others

2c6i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DT1 / Model coordinates PDB-ID: 2C6I
History
Create componentNov 10, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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)OCC4CCCCC4
CACTVS 3.341N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc4ncnn24)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc4ncnn24)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)

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InChIKey

InChI 1.03NMAZGYDYIYLSLJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2c6i:
Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor

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