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- ChemComp-3CS: 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CS
NameName: 3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

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Chemical information

Composition
Formula: C36H37IN2O4 / Number of atoms: 80 / Formula weight: 688.594 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3CS / Ideal coordinates details: Corina V3.40
History
Create componentJun 15, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(C)(C)Cc4c(c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(I)cc5)C(=O)CC(C)(C)C
CACTVS 3.341CC(C)(C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
OpenEye OEToolkits 1.5.0CC(C)(C)CC(=O)c1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)I)OCc4ccc5ccccc5n4

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
OpenEye OEToolkits 1.5.0CC(C)(C)CC(=O)c1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)I)OCc4ccc5ccccc5n4

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InChI

InChI 1.03InChI=1S/C36H37IN2O4/c1-35(2,3)20-32(40)33-28-18-27(43-22-26-15-12-24-8-6-7-9-29(24)38-26)16-17-30(28)39(21-23-10-13-25(37)14-11-23)31(33)19-36(4,5)34(41)42/h6-18H,19-22H2,1-5H3,(H,41,42)

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InChIKey

InChI 1.03VRDARPDCOSVXDY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits 1.5.03-[3-(3,3-dimethylbutanoyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid

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PDB entries

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PDB-2q7r:
Crystal structure of human FLAP with an iodinated analog of MK-591

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