Chemical Components in the PDB

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KWB : Summary

Code

KWB

One-letter code

X

Molecule name

5-cyclohexyl-2-hydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-cyclohexyl-2-hydroxybenzoate
OpenEye OEToolkits 1.7.6 5-cyclohexyl-2-oxidanyl-benzoate

Formula

C13 H15 O3

Formal charge

-1

Molecular weight

219.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]C(=O)c1cc(ccc1O)C2CCCCC2
SMILES CACTVS 3.385 Oc1ccc(cc1C([O-])=O)C2CCCCC2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C2CCCCC2)C(=O)[O-])O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1C([O-])=O)C2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C2CCCCC2)C(=O)[O-])O

IUPAC InChI

InChI=1S/C13H16O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h6-9,14H,1-5H2,(H,15,16)/p-1

IUPAC InChI key

GZEPXNUXMPYSOQ-UHFFFAOYSA-M
KWB

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-12

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned