Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E26 : Summary

Code

E26

One-letter code

X

Molecule name

(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

Formula

C21 H27 N O6

Formal charge

0

Molecular weight

389.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNc1cc(O)c2C(=O)O[CH](C)[CH](C)C=CC(=O)[CH](O)[CH](O)CC=Cc2c1
SMILES OpenEye OEToolkits 2.0.6 CCNc1cc2c(c(c1)O)C(=O)OC(C(C=CC(=O)C(C(CC=C2)O)O)C)C
Canonical SMILES CACTVS 3.385 CCNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNc1cc\2c(c(c1)O)C(=O)O[C@H]([C@@H](/C=C\C(=O)[C@H]([C@H](C/C=C2)O)O)C)C

IUPAC InChI

InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1

IUPAC InChI key

MWUFVYLAWAXDHQ-HMNLTAHHSA-N
E26

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-30

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned