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- ChemComp-5A5: 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5A5
NameName: 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C14H16N2O2S / Number of atoms: 35 / Formula weight: 276.354 / Formal charge: 0
Others

8hxi

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5A5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HXI
History
Create componentJan 9, 2023
Initial releaseNov 1, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)Cc2c(nc(s2)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)Cc2c(nc(s2)N)C(=O)O

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InChI

InChI 1.06InChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(13(17)18)16-14(15)19-11/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)

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InChIKey

InChI 1.06XQXGOTVAWGPLTC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hxi:
Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-isopropylbenzyl)thiazole-4-carboxylic acid

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