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- ChemComp-QFM: 2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: QFM
NameName: 2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole
Synonyms: 2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

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Chemical information

Composition
Formula: C10H11ClN2S / Number of atoms: 25 / Formula weight: 226.726 / Formal charge: 0
Others

6upt

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UPT
History
Create componentOct 22, 2019
Modify formulaNov 13, 2019
Initial releaseNov 20, 2019
Modify synonymsMar 13, 2021
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 12.01C1N=C(NC1)SCc2ccccc2Cl
CACTVS 3.385Clc1ccccc1CSC2=NCCN2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CSC2=NCCN2)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccccc1CSC2=NCCN2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CSC2=NCCN2)Cl

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InChI

InChI 1.03InChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)

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InChIKey

InChI 1.03MRKZZXDCOQKXGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
OpenEye OEToolkits 2.0.72-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1~{H}-imidazole

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PDB entries

Showing all 1 items

PDB-6upt:
Tudor Domain of Tumor suppressor p53BP1 with MFP-2706

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