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- ChemComp-J50: 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: J50
NameName: 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

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Chemical information

Composition
Formula: C20H21ClN2O3S / Number of atoms: 48 / Formula weight: 404.91 / Formal charge: 0
Others

7ekv

Type: non-polymer / PDB classification: HETAIN / Three letter code: J50 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EKV
History
Create componentApr 9, 2021
Initial releaseFeb 16, 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 3.385ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2

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InChIKey

InChI 1.03VQODBXUPRRJDAB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ekv:
Crystal Structure of human Pin1 complexed with a covalent inhibitor

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