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- ChemComp-DX4: 2-amino-1,9-dihydro-6H-purine-6-thione -

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Basic information

EntryDatabase: PDB chemical components / ID: DX4
NameName: 2-amino-1,9-dihydro-6H-purine-6-thione

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Chemical information

Composition
Formula: C5H5N5S / Number of atoms: 16 / Formula weight: 167.192 / Formal charge: 0
Others

3bmg
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DX4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BMG
History
Create componentDec 17, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04S=C1c2ncnc2N=C(N1)N
CACTVS 3.341NC1=Nc2[nH]cnc2C(=S)N1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=S)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2[nH]cnc2C(=S)N1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=S)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

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InChIKey

InChI 1.03WYWHKKSPHMUBEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-1,9-dihydro-6H-purine-6-thione
OpenEye OEToolkits 1.5.02-amino-1,9-dihydropurine-6-thione

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PDB entries

Showing all 6 items

PDB-3jqa:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-1,9-dihydro-6H-purine-6-thione (DX4)

PDB-3rkf:
Crystal structure of guanine riboswitch C61U/G37A double mutant bound to thio-guanine

PDB-4m5m:
The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase

PDB-4xoy:
Crystal structure of ERK2 in complex with an inhibitor

PDB-4xp3:
Crystal structure of ERK2 in complex with an inhibitor

PDB-5xu8:
Crystal structure of human USP2 in complex with ubiquitin and 6-thioguanine

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