Chemical Components in the PDB

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J5X : Summary

Code

J5X

One-letter code

X

Molecule name

Gibberellin A9

Systematic names

Not Assigned

Formula

C19 H24 O4

Formal charge

0

Molecular weight

316.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CCC[C]3(OC1=O)[CH]4CC[CH]5C[C]4(CC5=C)[CH]([CH]23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O
Canonical SMILES CACTVS 3.385 C[C@]12CCC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O

IUPAC InChI

InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

IUPAC InChI key

MHVYWTXXZIFXDT-YGNOGLJPSA-N
J5X

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-13

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned