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- ChemComp-JW9: 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: JW9
NameName: 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol

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Chemical information

Composition
Formula: C20H21NO / Number of atoms: 43 / Formula weight: 291.387 / Formal charge: 0
Others

7sdr

Type: non-polymer / PDB classification: HETAIN / Three letter code: JW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SDR
History
Create componentSep 30, 2021
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01Oc1ccc(CN(C)C(C)c2cccc3ccccc32)cc1
CACTVS 3.385C[CH](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C20H21NO/c1-15(21(2)14-16-10-12-18(22)13-11-16)19-9-5-7-17-6-3-4-8-20(17)19/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1

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InChIKey

InChI 1.03QFTKMDZKABQMHI-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
OpenEye OEToolkits 2.0.74-[[methyl-[(1~{R})-1-naphthalen-1-ylethyl]amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-7sdr:
Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 Inhibitor

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