Chemical Components in the PDB

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EQU : Summary

Code

EQU

One-letter code

X

Molecule name

EQUILENIN

Systematic names

ProgramVersionName
ACDLabs 10.04 3-hydroxyestra-1,3,5(10),6,8-pentaen-17-one
OpenEye OEToolkits 1.5.0 (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one

Formula

C18 H18 O2

Formal charge

0

Molecular weight

266.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
SMILES CACTVS 3.341 C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
Canonical SMILES CACTVS 3.341 C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O

IUPAC InChI

InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

IUPAC InChI key

PDRGHUMCVRDZLQ-WMZOPIPTSA-N
EQU

wwPDB Information

Atom count

38 (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