Chemical Components in the PDB

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DOG : Summary

Code

DOG

One-letter code

X

Molecule name

DIGOXIGENIN

Synonyms

4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,5beta,8alpha,12beta)-3,12,14-trihydroxycard-20(22)-enolide
OpenEye OEToolkits 1.5.0 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one

Formula

C23 H34 O5

Formal charge

0

Molecular weight

390.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)CCC23C)C4(O)CC5)C
SMILES CACTVS 3.341 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

IUPAC InChI

InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

IUPAC InChI key

SHIBSTMRCDJXLN-KCZCNTNESA-N
DOG

wwPDB Information

Atom count

62 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned