Chemical Components in the PDB

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NDR : Summary

Code

NDR

One-letter code

X

Molecule name

(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

Formula

C20 H26 O2

Formal charge

0

Molecular weight

298.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
SMILES OpenEye OEToolkits 1.6.1 CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
Canonical SMILES CACTVS 3.352 C[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 1.6.1 C[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/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

IUPAC InChI key

VIKNJXKGJWUCNN-XGXHKTLJSA-N
NDR

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned