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- ChemComp-483: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 483
NameName: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide

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Chemical information

Composition
Formula: C12H19N3O / Number of atoms: 35 / Formula weight: 221.299 / Formal charge: 0
Others

4y5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 483 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y5P
History
Create componentFeb 11, 2015
Initial releaseMar 2, 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 12.01O=C(NC1CCC(C)CC1)Cn2ccnc2
CACTVS 3.385C[CH]1CC[CH](CC1)NC(=O)Cn2ccnc2
OpenEye OEToolkits 1.9.2CC1CCC(CC1)NC(=O)Cn2ccnc2

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@H](CC1)NC(=O)Cn2ccnc2
OpenEye OEToolkits 1.9.2CC1CCC(CC1)NC(=O)Cn2ccnc2

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InChI

InChI 1.03InChI=1S/C12H19N3O/c1-10-2-4-11(5-3-10)14-12(16)8-15-7-6-13-9-15/h6-7,9-11H,2-5,8H2,1H3,(H,14,16)/t10-,11-

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InChIKey

InChI 1.03PKHDTDLLHJFDKS-XYPYZODXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide
OpenEye OEToolkits 1.9.22-imidazol-1-yl-N-(4-methylcyclohexyl)ethanamide

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PDB entries

Showing all 4 items

PDB-4y5p:
Endothiapepsin in complex with fragment 338

PDB-5ron:
PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen E4a

PDB-7adg:
Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin

PDB-7pe0:
Crystal structure of IpgC in complex with J52

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