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- ChemComp-KRU: 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: KRU
NameName: 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone

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Chemical information

Composition
Formula: C19H21N2O / Number of atoms: 43 / Formula weight: 293.383 / Formal charge: 1
Others

8a0b

Type: non-polymer / PDB classification: HETAIN / Three letter code: KRU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A0B
History
Create componentJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 21, 2022
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

CACTVS 3.385O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3Cc4ccccc4C3

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SMILES CANONICAL

CACTVS 3.385O=C([C@H]1C[C@H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@@H]([NH2+]C2)C(=O)N3Cc4ccccc4C3

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InChI

InChI 1.06InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1

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InChIKey

InChI 1.06CNNYTLGFUDHERQ-QZTJIDSGSA-O

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PDB entries

Showing all 1 items

PDB-8a0b:
Inhibitor binding to HDAC2

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