FJA

Fusicoccin J aglycone

Created:	2011-07-06
Last modified:	2020-06-05

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2 entries where FJA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	7
Bond Count	61
Aromatic Bond Count	0

2D diagram of FJA

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Chemical Component Summary
Name	Fusicoccin J aglycone
Synonyms	(1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulene-1,4,5-triol
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₁ H₃₄ O₄
Molecular Weight	350.492
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(C)CC3C2=CC1(C(=C(C(C)C)CC1O)C(O)C(O)C(C2CC3)C)C
SMILES	CACTVS	3.370	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)C(C)C
SMILES	OpenEye OEToolkits	1.7.2	CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC
Canonical SMILES	CACTVS	3.370	COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC1C\2CCC(/C2=C/C3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC
InChI	InChI	1.03	InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/b16-9-/t12-,13-,14+,17+,19-,20-,21+/m1/s1
InChIKey	InChI	1.03	YZZBBYUVOSVRJT-KFPAJSSTSA-N

Related Resource References

Resource Name	Reference
PubChem	57345900

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.