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- ChemComp-TQ2: (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQ2
NameName: (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C24H27NO3 / Number of atoms: 55 / Formula weight: 377.476 / Formal charge: 0
Others

4e1m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E1M
History
Create componentMar 8, 2012
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(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C
CACTVS 3.370Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C

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InChI

InChI 1.03InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1

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InChIKey

InChI 1.03HGSMBBVZYWHGQB-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[4-(3,4-dimethylphenyl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4e1m:
Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor

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