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- ChemComp-QVP: 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QVP
NameName: 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

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Chemical information

Composition
Formula: C19H17NO2S / Number of atoms: 40 / Formula weight: 323.409 / Formal charge: 0
Others

6va6
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VA6
History
Create componentJan 2, 2020
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01c3c(c2c(C(O)=O)sc(CCCc1ccccc1)n2)cccc3
CACTVS 3.385OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C19H17NO2S/c21-19(22)18-17(15-11-5-2-6-12-15)20-16(23-18)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H,21,22)

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InChIKey

InChI 1.03WWFYLUZIXCVYBZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits 2.0.74-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7ttv:
E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-5-carboxylic acid

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