Chemical Components in the PDB

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3WF : Summary

Code

3WF

One-letter code

X

Molecule name

Ethinyl estradiol

Systematic names

ProgramVersionName
ACDLabs 12.01 (9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol
OpenEye OEToolkits 1.9.2 (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Formula

C20 H24 O2

Formal charge

0

Molecular weight

296.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C
SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C
SMILES OpenEye OEToolkits 1.9.2 CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O

IUPAC InChI

InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

IUPAC InChI key

BFPYWIDHMRZLRN-SLHNCBLASA-N
3WF

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-26

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned