Chemical Components in the PDB

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E4G : Summary

Code

E4G

One-letter code

X

Molecule name

(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
OpenEye OEToolkits 2.0.6 (4~{S})-19-(2-oxidanylidenepropoxy)-4-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one

Formula

C34 H42 N2 O6

Formal charge

0

Molecular weight

574.707 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(Cc3cc(OCCCCOc1cc(cc(c1)OCC(C)=O)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O
SMILES CACTVS 3.385 CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O
Canonical SMILES CACTVS 3.385 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O

IUPAC InChI

InChI=1S/C34H42N2O6/c1-23(2)27-10-6-9-26(14-27)20-35-21-33(38)32-16-25-8-7-11-29(15-25)40-12-4-5-13-41-30-17-28(34(39)36-32)18-31(19-30)42-22-24(3)37/h6-11,14-15,17-19,23,32-33,35,38H,4-5,12-13,16,20-22H2,1-3H3,(H,36,39)/t32-,33+/m0/s1

IUPAC InChI key

MKUSLLRHQBCOIB-JHOUSYSJSA-N
E4G

wwPDB Information

Atom count

84 (42 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