Chemical Components in the PDB

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J3Z : Summary

Code

J3Z

One-letter code

X

Molecule name

(9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one

Synonyms

Estrone

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Formula

C18 H22 O2

Formal charge

0

Molecular weight

270.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.6.1 CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O
Canonical SMILES CACTVS 3.352 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O

IUPAC InChI

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

IUPAC InChI key

DNXHEGUUPJUMQT-CBZIJGRNSA-N
J3Z

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned