Chemical Components in the PDB

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FSQ : Summary

Code

FSQ

One-letter code

X

Molecule name

(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

Formula

C8 H14 O5

Formal charge

0

Molecular weight

190.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1(CC(CC(C1O)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]1(C[C@H](C[C@H]([C@@H]1O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1

IUPAC InChI key

OFMSIUGUPGSXKY-SKHQTKALSA-N
FSQ

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-25

Last modified at

2019-09-01

Status

Released

Obsoleted

Not Assigned