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- ChemComp-5VB: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VB
NameName: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one

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Chemical information

Composition
Formula: C15H13NOS / Number of atoms: 31 / Formula weight: 255.335 / Formal charge: 0
Others

5f6o
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F6O
History
Create componentDec 7, 2015
Initial releaseFeb 8, 2023
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 3.385O=C1CC=CN1Cc2cccc(c2)c3cscc3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)c2ccsc2)CN3C=CCC3=O

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SMILES CANONICAL

CACTVS 3.385O=C1CC=CN1Cc2cccc(c2)c3cscc3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)c2ccsc2)CN3C=CCC3=O

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InChI

InChI 1.03InChI=1S/C15H13NOS/c17-15-5-2-7-16(15)10-12-3-1-4-13(9-12)14-6-8-18-11-14/h1-4,6-9,11H,5,10H2

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InChIKey

InChI 1.03DMVGEVMEROXRGX-UHFFFAOYSA-N

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PDB entries

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PDB-7s1f:
Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38)

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