Chemical Components in the PDB

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EED : Summary

Code

EED

One-letter code

X

Molecule name

(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol
OpenEye OEToolkits 1.5.0 (8S,9R,11S,13S,14S,17S)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Formula

C20 H28 O3

Formal charge

0

Molecular weight

316.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC
SMILES CACTVS 3.341 COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH]3CCc4cc(O)ccc4[CH]13
SMILES OpenEye OEToolkits 1.5.0 CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)COC
Canonical SMILES CACTVS 3.341 COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)COC

IUPAC InChI

InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1

IUPAC InChI key

LEOPSILMAOYZBO-IUTAEKPZSA-N
EED

wwPDB Information

Atom count

51 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned