Chemical Components in the PDB

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ESJ : Summary

Code

ESJ

One-letter code

X

Molecule name

(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Synonyms

D-LUCIFERIN

Systematic names

ProgramVersionName
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

Formula

C11 H8 N2 O3 S2

Formal charge

0

Molecular weight

280.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2
SMILES CACTVS 3.385 OC(=O)[CH]1CSC(=N1)c2sc3cc(O)ccc3n2
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O

IUPAC InChI

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

IUPAC InChI key

BJGNCJDXODQBOB-SSDOTTSWSA-N
ESJ

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned