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- ChemComp-U58: 3-(quinazolin-4-ylsulfanyl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U58
NameName: 3-(quinazolin-4-ylsulfanyl)propanoic acid
Synonyms: 3-quinazolin-4-ylsulfanylpropanoic acid; 3-(Quinazolin-4-ylthio)propanoic acid; 3-quinazolin-4-ylthiopropanoic acid; 3-(4-quinazolinylsulfanyl)propanoic acid

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Chemical information

Composition
Formula: C11H10N2O2S / Number of atoms: 26 / Formula weight: 234.274 / Formal charge: 0
Others

7bnb

Type: non-polymer / PDB classification: HETAIN / Three letter code: U58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BNB
History
Create componentJan 21, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)CCSc1ncnc2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ncn2)SCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCSc1ncnc2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ncn2)SCCC(=O)O

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InChI

InChI 1.03InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15)

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InChIKey

InChI 1.03WQTFNWOAHQIRIR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bnb:
Notum fragment_50 (3-(quinazolin-4-ylsulfanyl)propanoic acid)

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