A1E3R

Summary

Name:	[(4S,6S,7R,8S)-7-hydroxy-11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Synonyms:	9-Epimitomycin B
Formula:	C16 H19 N3 O6
Formal charge:	0
Formula weight:	349.339 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-,18-/m1/s1
InChIKey	InChI	1.06	UZUUQCBCWDBYCG-RUXBNFITSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O
SMILES	CACTVS	3.385	COC1=C(C)C(=O)C2=C([CH](COC(N)=O)[C]3(O)[CH]4[CH](CN23)N4C)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)O)N4C)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)N4C)OC