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
Program | Version | 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 |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2 |
InChI | InChI | 1.03 | InChI=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 |
InChIKey | InChI | 1.03 | BJGNCJDXODQBOB-SSDOTTSWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2 |
SMILES | CACTVS | 3.385 | OC(=O)[CH]1CSC(=N1)c2sc3cc(O)ccc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O |