Chemical Components in the PDB

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ESL : Summary

Code

ESL

One-letter code

X

Molecule name

ESTRIOL

Synonyms

1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL

Systematic names

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

Formula

C18 H24 O3

Formal charge

0

Molecular weight

288.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C3CC4)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O

IUPAC InChI

InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

IUPAC InChI key

PROQIPRRNZUXQM-ZXXIGWHRSA-N
ESL

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned