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- ChemComp-Y3Y: (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3Y
NameName: (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

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Chemical information

Composition
Formula: C14H21N3O3S / Number of atoms: 42 / Formula weight: 311.4 / Formal charge: 0
Others

8bw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BW2
History
Create componentFeb 3, 2021
Initial releaseFeb 17, 2021
Modify coordinatesDec 14, 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 3.385COCCNC(=O)N1CCN(C[CH]1C)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2

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SMILES CANONICAL

CACTVS 3.385COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2

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InChI

InChI 1.06InChI=1S/C14H21N3O3S/c1-11-10-16(13(18)12-4-3-9-21-12)6-7-17(11)14(19)15-5-8-20-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,15,19)/t11-/m1/s1

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InChIKey

InChI 1.06PMIQPYIXNLYXTF-LLVKDONJSA-N

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PDB entries

Showing all 1 items

PDB-8bw2:
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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