Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

458 : Summary

Code

458

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
OpenEye OEToolkits 1.5.0 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Formula

C16 H20 O3

Formal charge

0

Molecular weight

260.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
SMILES CACTVS 3.341 CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
Canonical SMILES CACTVS 3.341 CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO

IUPAC InChI

InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1

IUPAC InChI key

XXIFNRNIQJKFLP-XHSDSOJGSA-N
458

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned