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- ChemComp-G6T: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: G6T
NameName: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide

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Chemical information

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

4cfx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CFX
History
Create componentNov 20, 2013
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4
CACTVS 3.385Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N

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InChI

InChI 1.03InChI=1S/C18H22N6O3S/c19-18-23-16-14(17(24-18)27-10-11-5-2-1-3-6-11)21-15(22-16)12-7-4-8-13(9-12)28(20,25)26/h4,7-9,11H,1-3,5-6,10H2,(H2,20,25,26)(H3,19,21,22,23,24)

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InChIKey

InChI 1.03XNHSEOXNPOIZSH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
OpenEye OEToolkits 1.7.63-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4cfx:
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.

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