EP

EPOTHILONE A

Created:	2004-08-01
Last modified:	2012-01-05

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7 entries where EP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	7
Bond Count	75
Aromatic Bond Count	5

2D diagram of EP

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Chemical Component Summary
Name	EPOTHILONE A
Systematic Name (OpenEye OEToolkits)	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Formula	C₂₆ H₃₉ N O₆ S
Molecular Weight	493.656
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C
SMILES	CACTVS	3.385	C[CH]1CCC[CH]2O[CH]2C[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
SMILES	OpenEye OEToolkits	1.7.5	Cc1nc(cs1)C=C(C)C2CC3C(O3)CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C
Canonical SMILES	CACTVS	3.385	C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3
Canonical SMILES	OpenEye OEToolkits	1.7.5	Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@H](O3)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C
InChI	InChI	1.03	InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
InChIKey	InChI	1.03	HESCAJZNRMSMJG-KKQRBIROSA-N

Related Resource References

Resource Name	Reference
PubChem	448799
ChEMBL	CHEMBL329993
ChEBI	CHEBI:31549, CHEBI:94722

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.