Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T3O : Summary

Code

T3O

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H22 O2

Formal charge

0

Molecular weight

258.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C3OC(C2CC=C(C3C2)C)(C)C
SMILES CACTVS 3.341 CC1=CC[CH]2C[CH]1[CH](OC2(C)C)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 CC1=CCC2CC1C(OC2(C)C)c3ccc(cc3)O
Canonical SMILES CACTVS 3.341 CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(cc3)O

IUPAC InChI

InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

IUPAC InChI key

BBZPJHFECDCNGT-BPUTZDHNSA-N
T3O

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned