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- ChemComp-RMZ: (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: RMZ
NameName: (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
Synonyms: 3-(2-(4-(3,4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one

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Chemical information

Composition
Formula: C22H27N3O / Number of atoms: 53 / Formula weight: 349.469 / Formal charge: 0
Others

7amj

Type: non-polymer / PDB classification: HETAIN / Three letter code: RMZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AMJ
History
Create componentOct 9, 2020
Initial releaseDec 2, 2020
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 3.385Cc1ccc(cc1C)N2CCN(CC[CH]3NC(=O)c4ccccc34)CC2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)N2CCN(CC2)CCC3c4ccccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1C)N2CCN(CC[C@@H]3NC(=O)c4ccccc34)CC2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)N2CCN(CC2)CC[C@H]3c4ccccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1

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InChIKey

InChI 1.03WQEPZBNLBWDIRZ-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-7amj:
Structure of SARS-CoV-2 Main Protease bound to PD 168568.

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