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- ChemComp-GEX: 1-(2-methylsulfanylphenyl)piperazine -

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Basic information

EntryDatabase: PDB chemical components / ID: GEX
NameName: 1-(2-methylsulfanylphenyl)piperazine

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Chemical information

Composition
Formula: C11H16N2S / Number of atoms: 30 / Formula weight: 208.323 / Formal charge: 0
Others

7ctw

Type: non-polymer / PDB classification: HETAIN / Three letter code: GEX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CTW
History
Create componentAug 26, 2020
Initial releaseApr 28, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CSc1ccccc1N2CCNCC2
OpenEye OEToolkits 2.0.7CSc1ccccc1N2CCNCC2

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SMILES CANONICAL

CACTVS 3.385CSc1ccccc1N2CCNCC2
OpenEye OEToolkits 2.0.7CSc1ccccc1N2CCNCC2

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InChI

InChI 1.03InChI=1S/C11H16N2S/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

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InChIKey

InChI 1.03RXJURXTXLCOIDY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ctw:
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 820, NADPH, dUMP

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