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- ChemComp-LF9: (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: LF9
NameName: (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C26H26ClN3O3 / Number of atoms: 59 / Formula weight: 463.956 / Formal charge: 0
Others

4o5b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O5B
History
Create componentJan 2, 2014
Initial releaseJul 2, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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)c2c(c1ccccc1)c(c(nc2C)c4nc3cc(Cl)ccc3n4)C
CACTVS 3.385Cc1nc(c(C)c(c2ccccc2)c1[CH](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3
OpenEye OEToolkits 1.7.6Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl)C)C(C(=O)O)OC(C)(C)C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1nc(c(C)c(c2ccccc2)c1[C@H](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3
OpenEye OEToolkits 1.7.6Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)/t23-/m0/s1

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InChIKey

InChI 1.03CTTJHLOYHQRQKO-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[6-(5-chloranyl-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 2 items

PDB-4o55:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid

PDB-4o5b:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid

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