Chemical Components in the PDB

pdbe.org/chem
spacer

EST : Summary

Code

EST

One-letter code

X

Molecule name

ESTRADIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 1.5.0 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Formula

C18 H24 O2

Formal charge

0

Molecular weight

272.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O

IUPAC InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

IUPAC InChI key

VOXZDWNPVJITMN-ZBRFXRBCSA-N
EST

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned