Chemical Components in the PDB

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14J : Summary

Code

14J

One-letter code

X

Molecule name

5-bromofuran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromofuran-2-carboxylic acid
OpenEye OEToolkits 1.7.6 5-bromanylfuran-2-carboxylic acid

Formula

C5 H3 Br O3

Formal charge

0

Molecular weight

190.98 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1oc(Br)cc1
SMILES CACTVS 3.370 OC(=O)c1oc(Br)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1C(=O)O)Br
Canonical SMILES CACTVS 3.370 OC(=O)c1oc(Br)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1C(=O)O)Br

IUPAC InChI

InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)

IUPAC InChI key

YVTQHZDUDUCGRD-UHFFFAOYSA-N
14J

wwPDB Information

Atom count

12 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-05

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned