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- ChemComp-EFP: N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: EFP
NameName: N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide

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Chemical information

Composition
Formula: C18H22N4O3 / Number of atoms: 47 / Formula weight: 342.392 / Formal charge: 0
Others

3ig7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EFP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IG7
History
Create componentJul 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 11.02O=C(NC3CC(n1cc(nc1)NC(=O)Cc2ccc(OC)cc2)C3)C
CACTVS 3.352COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](C3)NC(C)=O)cc1
OpenEye OEToolkits 1.7.0CC(=O)NC1CC(C1)n2cc(nc2)NC(=O)Cc3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.352COc1ccc(CC(=O)Nc2cn(cn2)[C@@H]3C[C@@H](C3)NC(C)=O)cc1
OpenEye OEToolkits 1.7.0CC(=O)NC1CC(C1)n2cc(nc2)NC(=O)Cc3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C18H22N4O3/c1-12(23)20-14-8-15(9-14)22-10-17(19-11-22)21-18(24)7-13-3-5-16(25-2)6-4-13/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+

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InChIKey

InChI 1.03PUVVKKBHOWNLRX-GASCZTMLSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide
OpenEye OEToolkits 1.6.1N-[1-(3-acetamidocyclobutyl)imidazol-4-yl]-2-(4-methoxyphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-3ig7:
Novel CDK-5 inhibitors - crystal structure of inhibitor EFP with CDK-2

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