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- ChemComp-5IH: 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IH
NameName: 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one

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Chemical information

Composition
Formula: C17H21NO3 / Number of atoms: 42 / Formula weight: 287.354 / Formal charge: 0
Others

7p4h

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5IH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P4H
History
Create componentJul 12, 2021
Initial releaseMay 18, 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 3.385CC1=C(C)c2ccc(OC[CH]3CCCNC3)cc2OC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCCNC3)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(C)c2ccc(OC[C@H]3CCCNC3)cc2OC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OC[C@H]3CCCNC3)C

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InChI

InChI 1.03InChI=1S/C17H21NO3/c1-11-12(2)17(19)21-16-8-14(5-6-15(11)16)20-10-13-4-3-7-18-9-13/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03YHENGJCSDIHDOJ-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-7p4h:
Crystal Structure of Monoamine Oxidase B in complex with inhibitor (+)-2

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