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- ChemComp-YF3: 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YF3
NameName: 2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol

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Chemical information

Composition
Formula: C9H16N4S / Number of atoms: 30 / Formula weight: 212.315 / Formal charge: 0
Others

1t9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YF3 / Model coordinates PDB-ID: 1T9A
History
Create componentJul 1, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04n1c(N)c(cnc1C)CNC(C)CS
CACTVS 3.341C[CH](CS)NCc1cnc(C)nc1N
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CNC(C)CS

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SMILES CANONICAL

CACTVS 3.341C[C@@H](CS)NCc1cnc(C)nc1N
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CNC(C)CS

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InChI

InChI 1.03InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)

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InChIKey

InChI 1.03BGGAKPFEDJLRDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol
OpenEye OEToolkits 1.5.02-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]propane-1-thiol

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PDB entries

Showing all 2 items

PDB-1t9a:
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, tribenuron methyl

PDB-1t9b:
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, chlorsulfuron

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