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- ChemComp-ESJ: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ESJ
NameName: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Synonyms: D-LUCIFERIN

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Chemical information

Composition
Formula: C11H8N2O3S2 / Number of atoms: 26 / Formula weight: 280.323 / Formal charge: 0
Others

4d1x

Type: non-polymer / PDB classification: HETAIN / Three letter code: ESJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D1X
History
Create componentMay 5, 2014
Initial releaseMar 18, 2015
Other modificationNov 1, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2
CACTVS 3.385OC(=O)[CH]1CSC(=N1)c2sc3cc(O)ccc3n2
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1

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InChIKey

InChI 1.03BJGNCJDXODQBOB-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.7.6(4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-4d1x:
CDK2 in complex with Luciferin

PDB-6k4d:
Ancestral luciferase AncLamp in complex with ATP and D-luciferin

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