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ECS : Summary

Code

ECS

One-letter code

X

Molecule name

2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE

Systematic names

ProgramVersionName
ACDLabs 10.04 (9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-2,3,17-triol
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-2,3,17-triol

Formula

C18 H24 O3

Formal charge

0

Molecular weight

288.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O

IUPAC InChI

InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

IUPAC InChI key

DILDHNKDVHLEQB-XSSYPUMDSA-N
ECS

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

2005-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned