Chemical Components in the PDB

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459 : Summary

Code

459

One-letter code

X

Molecule name

4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-2-yl]phenol
OpenEye OEToolkits 1.5.0 4-[(1R,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

Formula

C17 H24 O3

Formal charge

0

Molecular weight

276.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C2OCC3(CCC(C2C3C)C)CO
SMILES CACTVS 3.341 C[CH]1CC[C]2(CO)CO[CH]([CH]1[CH]2C)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 CC1CCC2(COC(C1C2C)c3ccc(cc3)O)CO
Canonical SMILES CACTVS 3.341 C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1[C@H]2C)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1CC[C@@]2(CO[C@@H]([C@H]1[C@H]2C)c3ccc(cc3)O)CO

IUPAC InChI

InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1

IUPAC InChI key

YMSZEVAWRFDVQX-GHVWTTSJSA-N
459

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned