Chemical Components in the PDB

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DES : Summary

Code

DES

One-letter code

X

Molecule name

DIETHYLSTILBESTROL

Systematic names

ProgramVersionName
ACDLabs 10.04 4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
OpenEye OEToolkits 1.5.0 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Formula

C18 H20 O2

Formal charge

0

Molecular weight

268.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
SMILES CACTVS 3.341 CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.5.0 CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O
Canonical SMILES CACTVS 3.341 CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O

IUPAC InChI

InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

IUPAC InChI key

RGLYKWWBQGJZGM-ISLYRVAYSA-N
DES

wwPDB Information

Atom count

40 (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