QU2

mycinamicin I

Created:	2020-08-10
Last modified:	2021-08-18

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1 entries where QU2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	111
Chiral Atom Count	17
Bond Count	114
Aromatic Bond Count	0

2D diagram of QU2

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Chemical Component Summary
Name	mycinamicin I
Synonyms	(1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Formula	C₃₇ H₆₁ N O₁₂
Molecular Weight	711.88
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]3O[CH]3[CH]1CO[CH]4O[CH](C)[CH](O)[CH](OC)[CH]4OC
SMILES	OpenEye OEToolkits	2.0.7	CCC1C(C2C(O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC3C(C(CC(O3)C)N(C)C)O)C)C)COC4C(C(C(C(O4)C)O)OC)OC
Canonical SMILES	CACTVS	3.385	CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]3O[C@@H]3[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@@H]1[C@H]([C@@H]2[C@H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
InChI	InChI	1.03	InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1
InChIKey	InChI	1.03	QABCJBNUVVMWAL-QBPANRIESA-N

Related Resource References

Resource Name	Reference
PubChem	53297410
ChEBI	CHEBI:82006

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.