Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RI5 : Summary

Code

RI5

One-letter code

X

Molecule name

(1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione

Synonyms

PICROTOXIN

Systematic names

ProgramVersionName
ACDLabs 12.01 (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione

Formula

C15 H16 O6

Formal charge

0

Molecular weight

292.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C
SMILES CACTVS 3.370 CC(=C)[CH]1[CH]2OC(=O)[CH]1[C]3(O)C[CH]4O[C]45C(=O)O[CH]2[C]35C
SMILES OpenEye OEToolkits 1.7.0 CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
Canonical SMILES CACTVS 3.370 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C

IUPAC InChI

InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

IUPAC InChI key

PIMZUZSSNYHVCU-YKWPQBAZSA-N
RI5

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned