Chemical Components in the PDB

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UK0 : Summary

Code

UK0

One-letter code

X

Molecule name

(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

Formula

C20 H28 O3

Formal charge

0

Molecular weight

316.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CC[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3
SMILES OpenEye OEToolkits 2.0.7 CC1CCC2(C(C1(C)CCc3ccoc3)CCC=C2C(=O)O)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O)C

IUPAC InChI

InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1

IUPAC InChI key

HHWOKJDCJVESIF-JBCDFXQESA-N
UK0

wwPDB Information

Atom count

51 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-07

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned