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- ChemComp-7LI: (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7LI
NameName: (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C18H23N3O3S / Number of atoms: 48 / Formula weight: 361.459 / Formal charge: 0
Others

4dtk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7LI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DTK
History
Create componentFeb 22, 2012
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 12.01O=C1C(\SC(=O)N1)=C\c2cccc(OC(C)C)c2N3CCCC(N)C3
CACTVS 3.370CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH](N)C3
OpenEye OEToolkits 1.7.6CC(C)Oc1cccc(c1N2CCCC(C2)N)C=C3C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.370CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3
OpenEye OEToolkits 1.7.6CC(C)Oc1cccc(c1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3

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InChI

InChI 1.03InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1

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InChIKey

InChI 1.03ULMRMVZQMKZWKJ-MLJKTZRHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.7.6(5Z)-5-[[2-[(1S,3R)-3-azanylpiperidin-1-yl]-3-propan-2-yloxy-phenyl]methylidene]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4dtk:
Novel and selective pan-PIM kinase inhibitor

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