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- ChemComp-R9M: 3-(1,3-thiazol-2-yl)propanoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: R9M
NameName: 3-(1,3-thiazol-2-yl)propanoic acid

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Chemical information

Composition
Formula: C6H7NO2S / Number of atoms: 17 / Formula weight: 157.19 / Formal charge: 0
Others

5rby

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RBY
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / SureChEMBL / 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

ACDLabs 12.01C(C(O)=O)Cc1nccs1
CACTVS 3.385OC(=O)CCc1sccn1
OpenEye OEToolkits 2.0.6c1csc(n1)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCc1sccn1
OpenEye OEToolkits 2.0.6c1csc(n1)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)

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InChIKey

InChI 1.03OJTQVDTVCPIZQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(1,3-thiazol-2-yl)propanoic acid
OpenEye OEToolkits 2.0.63-(1,3-thiazol-2-yl)propanoic acid

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PDB entries

Showing all 3 items

PDB-5r1z:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry D11, DMSO-free

PDB-5rby:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D11b

PDB-7i1a:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D11 from the F2X-Entry Screen in orthorhombic space group

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