Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

982 : Summary

Code

982

One-letter code

X

Molecule name

3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-(carboxymethyloxy)thieno[5,4-b]pyridine-2-carboxylic acid

Formula

C10 H7 N O5 S

Formal charge

0

Molecular weight

253.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)COc1c2cccnc2sc1C(=O)O
SMILES CACTVS 3.341 OC(=O)COc1c(sc2ncccc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)COc1c(sc2ncccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O

IUPAC InChI

InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

IUPAC InChI key

JGZSWLHKOMFYHS-UHFFFAOYSA-N
982

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned