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E77 : Summary

Code

E77

One-letter code

X

Molecule name

(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
OpenEye OEToolkits 2.0.6 (4~{S})-4-[(1~{R})-1,2-bis(oxidanyl)ethyl]-~{N},~{N}-dimethyl-2-oxidanylidene-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaene-19-carboxamide

Formula

C24 H30 N2 O6

Formal charge

0

Molecular weight

442.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO
SMILES CACTVS 3.385 CN(C)C(=O)c1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c2)c1)[CH](O)CO)c3
SMILES OpenEye OEToolkits 2.0.6 CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)CC(NC2=O)C(CO)O
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@@H](O)CO)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)C[C@H](NC2=O)[C@H](CO)O

IUPAC InChI

InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1

IUPAC InChI key

YKCXDIPNOWOCAE-VXKWHMMOSA-N
E77

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-04

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned