EY5

Erythromycin D

Created:	2008-04-15
Last modified:	2018-11-12

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1 entries where EY5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	114
Chiral Atom Count	18
Bond Count	116
Aromatic Bond Count	0

2D diagram of EY5

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Chemical Component Summary
Name	Erythromycin D
Systematic Name (OpenEye OEToolkits)	(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Formula	C₃₆ H₆₅ N O₁₂
Molecular Weight	703.901
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O)(C2)C)C)C3C)C)C
SMILES	CACTVS	3.341	CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1C
SMILES	OpenEye OEToolkits	1.5.0	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C
Canonical SMILES	CACTVS	3.341	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C
InChI	InChI	1.03	InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1
InChIKey	InChI	1.03	CLQUUOKNEOQBSW-KEGKUKQHSA-N

Related Resource References

Resource Name	Reference
PubChem	24755489
ChEBI	CHEBI:28331

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.