Chemical Components in the PDB

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TFB : Summary

Code

TFB

One-letter code

X

Molecule name

TETRAHYDROFURAN-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-tetrahydrofuran-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (2S)-oxolane-2-carboxylic acid

Formula

C5 H8 O3

Formal charge

0

Molecular weight

116.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1OCCC1
SMILES CACTVS 3.341 OC(=O)[CH]1CCCO1
SMILES OpenEye OEToolkits 1.5.0 C1CC(OC1)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H]1CCCO1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@H](OC1)C(=O)O

IUPAC InChI

InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1

IUPAC InChI key

UJJLJRQIPMGXEZ-BYPYZUCNSA-N
TFB

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned