Chemical Components in the PDB

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GA3 : Summary

Code

GA3

One-letter code

X

Molecule name

GIBBERELLIN A3

Synonyms

(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

Formula

C19 H22 O6

Formal charge

0

Molecular weight

346.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45
SMILES CACTVS 3.341 C[C]12[CH](O)C=C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[CH]([CH]23)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Canonical SMILES CACTVS 3.341 C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

IUPAC InChI

InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

IUPAC InChI key

IXORZMNAPKEEDV-OBDJNFEBSA-N
GA3

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned