Chemical Components in the PDB

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WPL : Summary

Code

WPL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-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[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1CC(CC(C1O)O)(C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O

IUPAC InChI

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

IUPAC InChI key

NMVUNDOHFYILSF-FJDLHZNMSA-N
WPL

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

2014-01-15

Last modified at

2019-09-01

Status

Released

Obsoleted

Not Assigned