Chemical Components in the PDB

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1UJ : Summary

Code

1UJ

One-letter code

X

Molecule name

methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
OpenEye OEToolkits 1.7.6 methyl 2-acetamido-1,3-benzothiazole-6-carboxylate

Formula

C11 H10 N2 O3 S

Formal charge

0

Molecular weight

250.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c1ccc2nc(sc2c1)NC(=O)C
SMILES CACTVS 3.370 COC(=O)c1ccc2nc(NC(C)=O)sc2c1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC
Canonical SMILES CACTVS 3.370 COC(=O)c1ccc2nc(NC(C)=O)sc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC

IUPAC InChI

InChI=1S/C11H10N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h3-5H,1-2H3,(H,12,13,14)

IUPAC InChI key

SJYCCQFFJCNNSS-UHFFFAOYSA-N
1UJ

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-07

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned