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- ChemComp-6XR: (4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XR
NameName: (4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C13H10N2O3S2 / Number of atoms: 30 / Formula weight: 306.36 / Formal charge: 0
Others

5kvs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KVS
History
Create componentJul 19, 2016
Initial releaseSep 21, 2016
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 3.385OC(=O)[CH]1CSC(=N1)c2csc(n2)c3ccccc3O
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2nc(cs2)C3=NC(CS3)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CSC(=N1)c2csc(n2)c3ccccc3O
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2nc(cs2)C3=N[C@@H](CS3)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H10N2O3S2/c16-10-4-2-1-3-7(10)11-14-8(5-19-11)12-15-9(6-20-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m0/s1

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InChIKey

InChI 1.03XVWLTTDUJXRGEJ-VIFPVBQESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5kvs:
Substrate Analog and NADP+ bound structure of Irp3, a Thiazolinyl Imine Reductase from Yersinia enterocolitica

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