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- ChemComp-2FS: (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2FS
NameName: (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

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Chemical information

Composition
Formula: C26H28N2O4 / Number of atoms: 60 / Formula weight: 432.512 / Formal charge: 0
Others

4n1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N1B
History
Create componentOct 10, 2013
Initial releaseFeb 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4Cc5ccccc5C4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4Cc5ccccc5C4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O

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InChI

InChI 1.03InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1

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InChIKey

InChI 1.03CENUFSLZJTXDBJ-XPWALMASSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
OpenEye OEToolkits 1.7.6(1S,2R)-2-[[(1S)-1-[(3-oxidanylidene-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4n1b:
STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid

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