Chemical Components in the PDB

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1Y9 : Summary

Code

1Y9

One-letter code

X

Molecule name

vibralactone, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
OpenEye OEToolkits 1.7.6 (1R,5S)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-5-oxidanyl-cyclopent-2-ene-1-carbaldehyde

Formula

C12 H18 O3

Formal charge

0

Molecular weight

210.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC1(C=C(CC1O)CO)C\C=C(/C)C
SMILES CACTVS 3.385 CC(C)=CC[C]1(C=O)C=C(CO)C[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC(=CCC1(C=C(CC1O)CO)C=O)C
Canonical SMILES CACTVS 3.385 CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CC[C@]1(C=C(C[C@@H]1O)CO)C=O)C

IUPAC InChI

InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1

IUPAC InChI key

WFKBKCXWCUVGHP-RYUDHWBXSA-N
1Y9

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-01

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned