Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HE7 : Summary

Code

HE7

One-letter code

X

Molecule name

4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid

Synonyms

1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate
(17beta-Estradiol)-17-hemisuccinate

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0 4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

Formula

C22 H28 O5

Formal charge

0

Molecular weight

372.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(=O)OC4CCC3C2C(c1ccc(O)cc1CC2)CCC34C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2OC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CCC2OC(=O)CCC(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)O

IUPAC InChI

InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

IUPAC InChI key

YJPIDPAGJSWWBE-FNIAAEIWSA-N
HE7

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned