Chemical Components in the PDB

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4FU : Summary

Code

4FU

One-letter code

X

Molecule name

(1R,2S)-cyclohexane-1,2-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-cyclohexane-1,2-dicarboxylic acid
OpenEye OEToolkits 1.7.6 (1R,2S)-cyclohexane-1,2-dicarboxylic acid

Formula

C8 H12 O4

Formal charge

0

Molecular weight

172.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C1C(CCCC1)C(O)=O
SMILES CACTVS 3.385 OC(=O)[CH]1CCCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CCC(C(C1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+

IUPAC InChI key

QSAWQNUELGIYBC-OLQVQODUSA-N
4FU

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-04

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned