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- ChemComp-12O: (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 12O
NameName: (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-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: C26H26N2O5 / Number of atoms: 59 / Formula weight: 446.495 / Formal charge: 0
Others

4ifn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 12O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IFN
History
Create componentJan 3, 2013
Initial releaseDec 18, 2013
External linksUniChem / ChemSpider / 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=O
CACTVS 3.370OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@H]5C(=O)O

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InChI

InChI 1.03InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21-,22-/m1/s1

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InChIKey

InChI 1.03LNENLABLFGGAFF-YPAWHYETSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
OpenEye OEToolkits 1.7.6(1R,2R)-2-[[(1S)-1-[[1,3-bis(oxidanylidene)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-4ifn:
Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes

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