Chemical Components in the PDB

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80N : Summary

Code

80N

One-letter code

X

Molecule name

(1R,2E,6E,9E)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{E},6~{E},9~{E})-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol

Formula

C15 H24 O

Formal charge

0

Molecular weight

220.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC[CH](O)C(=CCC(C)(C)C=CC1)C
SMILES OpenEye OEToolkits 2.0.7 CC1=CCC(C(=CCC(C=CC1)(C)C)C)O
Canonical SMILES CACTVS 3.385 C\C1=C/C[C@@H](O)\C(=C\CC(C)(C)/C=C/C1)C
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C/1=C\C[C@H](/C(=C/CC(/C=C/C1)(C)C)/C)O

IUPAC InChI

InChI=1S/C15H24O/c1-12-6-5-10-15(3,4)11-9-13(2)14(16)8-7-12/h5,7,9-10,14,16H,6,8,11H2,1-4H3/b10-5+,12-7+,13-9+/t14-/m1/s1

IUPAC InChI key

BKFWFEFTVNGGAQ-YKRGQYNGSA-N
80N

wwPDB Information

Atom count

40 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-02

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned