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- ChemComp-QY7: 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QY7
NameName: 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

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Chemical information

Composition
Formula: C27H34ClNO2S / Number of atoms: 66 / Formula weight: 472.082 / Formal charge: 0
Others

6vgi

Type: non-polymer / PDB classification: HETAIN / Three letter code: QY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VGI
History
Create componentJan 14, 2020
Initial releaseDec 2, 2020
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 12.01c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl
CACTVS 3.385CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
OpenEye OEToolkits 2.0.7CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
OpenEye OEToolkits 2.0.7CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C

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InChI

InChI 1.03InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

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InChIKey

InChI 1.03QAOAOVKBIIKRNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits 2.0.73-[3-~{tert}-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6vgi:
Crystal Structures of FLAP bound to MK-866

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