Chemical Components in the PDB

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E5D : Summary

Code

E5D

One-letter code

X

Molecule name

(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
OpenEye OEToolkits 2.0.6 (9~{R},11~{S})-3-ethyl-9-methyl-11-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione

Formula

C31 H45 N3 O3

Formal charge

0

Molecular weight

507.707 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)=O)C(CNCc3cc(ccc3)C(C)C)O
SMILES CACTVS 3.385 CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1=O)[CH](O)CNCc3cccc(c3)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CCN1CCCCCC(CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3)C(C)C)O)C
Canonical SMILES CACTVS 3.385 CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1CCCCC[C@H](C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc3cccc(c3)C(C)C)O)C

IUPAC InChI

InChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1

IUPAC InChI key

MYMHIVTZLXPTIU-LDVROUIZSA-N
E5D

wwPDB Information

Atom count

82 (37 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