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- ChemComp-MXI: 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: MXI
NameName: 4-(2-tert-butyl-4-(6-methoxynaphthalen-2-yl)-3H-imidazol-4-yl)pyridin-2-amine

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Chemical information

Composition
Formula: C23H24N4O / Number of atoms: 52 / Formula weight: 372.463 / Formal charge: 0
Others

3zxv

Type: non-polymer / PDB classification: HETAIN / Three letter code: MXI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZXV
History
Create componentAug 16, 2011
Modify nameAug 18, 2011
Other modificationAug 18, 2011
Modify descriptorSep 23, 2023
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

CACTVS 3.385COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N

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InChI

InChI 1.06InChI=1S/C23H24N4O/c1-23(2,3)22-26-20(21(27-22)17-9-10-25-19(24)13-17)16-6-5-15-12-18(28-4)8-7-14(15)11-16/h5-13H,1-4H3,(H2,24,25)(H,26,27)

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InChIKey

InChI 1.06KTHRIEHJGYTJED-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3zxv:
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (4-(2-tert-butyl- 4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl)pyridin-2-amine) and L- methionine-S-sulfoximine phosphate

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