Chemical Components in the PDB

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BZ2 : Summary

Code

BZ2

One-letter code

X

Molecule name

1-benzofuran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 1-benzofuran-2-carboxylic acid
OpenEye OEToolkits 1.6.1 1-benzofuran-2-carboxylic acid

Formula

C9 H6 O3

Formal charge

0

Molecular weight

162.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)c2oc1ccccc1c2
SMILES CACTVS 3.352 OC(=O)c1oc2ccccc2c1
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(o2)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)c1oc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(o2)C(=O)O

IUPAC InChI

InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

IUPAC InChI key

OFFSPAZVIVZPHU-UHFFFAOYSA-N
BZ2

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-11

Last modified at

2011-11-17

Status

Released

Obsoleted

Not Assigned