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ESJ

Summary
Name:(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Synonyms:D-LUCIFERIN
Formula:C11 H8 N2 O3 S2
Formal charge:0
Formula weight:280.323 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits1.7.6(4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2
InChIInChI1.03InChI=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
InChIKeyInChI1.03BJGNCJDXODQBOB-SSDOTTSWSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2
SMILESCACTVS3.385OC(=O)[CH]1CSC(=N1)c2sc3cc(O)ccc3n2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O

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PDB entries from 2024-03-27

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