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- ChemComp-YH4: 2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: YH4
NameName: 2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

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Chemical information

Composition
Formula: C14H13N5O2S / Number of atoms: 35 / Formula weight: 315.35 / Formal charge: 0
Others

4m5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YH4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M5L
History
Create componentSep 4, 2013
Initial releaseApr 2, 2014
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 12.01O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3
CACTVS 3.385Cc1ccccc1C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N
OpenEye OEToolkits 1.7.6Cc1ccccc1C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N
OpenEye OEToolkits 1.7.6Cc1ccccc1C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)

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InChIKey

InChI 1.03YXZULINHSYINAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.7.62-azanyl-8-[2-(2-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,7-dihydropurin-6-one

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PDB entries

Showing all 1 items

PDB-4m5l:
The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase

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