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- ChemComp-25T: 2-AMINO-5-METHYLTHIAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: 25T
NameName: 2-amino-5-methylthiazole

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Chemical information

Composition
Formula: C4H7N2S / Number of atoms: 14 / Formula weight: 115.177 / Formal charge: 1
Others

1aen

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25T / Model coordinates PDB-ID: 1AEN
History
Create componentJul 8, 1999
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 10.04s1c(c[nH+]c1N)C
CACTVS 3.341Cc1sc(N)[nH+]c1
OpenEye OEToolkits 1.5.0Cc1c[nH+]c(s1)N

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SMILES CANONICAL

CACTVS 3.341Cc1sc(N)[nH+]c1
OpenEye OEToolkits 1.5.0Cc1c[nH+]c(s1)N

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InChI

InChI 1.03InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1

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InChIKey

InChI 1.03GUABFMPMKJGSBQ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-amino-5-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.05-methyl-1,3-thiazol-3-ium-2-amine

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PDB entries

Showing all 4 items

PDB-1aen:
SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (2-AMINO-5-METHYLTHIAZOLE)

PDB-4jm5:
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole

PDB-4nvb:
Predicting protein conformational response in prospective ligand discovery.

PDB-4xv4:
CcP gateless cavity

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