Chemical Components in the PDB

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NOG : Summary

Code

NOG

One-letter code

X

Molecule name

13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE

Synonyms

NORGESTREL

Systematic names

ProgramVersionName
ACDLabs 10.04 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
OpenEye OEToolkits 1.5.0 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

Formula

C21 H28 O2

Formal charge

0

Molecular weight

312.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4
SMILES CACTVS 3.341 CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
SMILES OpenEye OEToolkits 1.5.0 CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
Canonical SMILES CACTVS 3.341 CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34

IUPAC InChI

InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

IUPAC InChI key

WWYNJERNGUHSAO-XUDSTZEESA-N
NOG

wwPDB Information

Atom count

51 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned