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- ChemComp-46P: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 46P
NameName: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

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Chemical information

Composition
Formula: C8H10N4S / Number of atoms: 23 / Formula weight: 194.257 / Formal charge: 0
Others

4y3x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y3X
History
Create componentFeb 11, 2015
Initial releaseFeb 17, 2016
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 12.01n1c(c(sc1N)c2nccn2C)C
CACTVS 3.385Cn1ccnc1c2sc(N)nc2C
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)N)c2nccn2C

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SMILES CANONICAL

CACTVS 3.385Cn1ccnc1c2sc(N)nc2C
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)N)c2nccn2C

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InChI

InChI 1.03InChI=1S/C8H10N4S/c1-5-6(13-8(9)11-5)7-10-3-4-12(7)2/h3-4H,1-2H3,(H2,9,11)

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InChIKey

InChI 1.03MHYCRLDCEBMUQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine
OpenEye OEToolkits 1.9.24-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine

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PDB entries

Showing all 4 items

PDB-4y3x:
Endothiapepsin in complex with fragment 171

PDB-5mb5:
Cocktail experiment C: fragments 103 and 171 in complex with Endothiapepsin

PDB-5n3a:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine

PDB-5rp6:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C2a

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