A1L55

(-)-englerin A

Created:	2024-11-20
Last modified:	2025-07-02

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2 entries where A1L55 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	7
Bond Count	69
Aromatic Bond Count	6

2D diagram of A1L55

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Chemical Component Summary
Name	(-)-englerin A
Systematic Name (OpenEye OEToolkits)	[(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-1,5-dimethyl-10-(2-oxidanylethanoyloxy)-8-propan-2-yl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-7-yl] (~{E})-3-phenylprop-2-enoate
Formula	C₂₆ H₃₄ O₆
Molecular Weight	442.545
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[C]12C[CH](OC(=O)CO)[C](C)(O1)[CH]3CC[CH](C)[CH]3[CH]2OC(=O)C=Cc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=Cc4ccccc4
Canonical SMILES	CACTVS	3.385	CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]2OC(=O)\C=C\c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/c4ccccc4
InChI	InChI	1.06	InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1
InChIKey	InChI	1.06	GACOFEKSDCOVMV-RRYXBOBMSA-N

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.