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- ChemComp-DOG: DIGOXIGENIN -

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Basic information

EntryDatabase: PDB chemical components / ID: DOG
NameName: digoxigenin
Synonyms: 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE

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Chemical information

Composition
Formula: C23H34O5 / Number of atoms: 62 / Formula weight: 390.513 / Formal charge: 0
Others

1lke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOG / Model coordinates PDB-ID: 1LKE
History
Create componentMay 6, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341C[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
OpenEye OEToolkits 1.5.0C[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03SHIBSTMRCDJXLN-KCZCNTNESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,5beta,8alpha,12beta)-3,12,14-trihydroxycard-20(22)-enolide
OpenEye OEToolkits 1.5.04-[(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

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PDB entries

Showing all 5 items

PDB-1lke:
ENGINEERED LIPOCALIN DIGA16 IN COMPLEX WITH DIGOXIGENIN

PDB-3ra7:
Bispecific digoxigenin binding antibodies for targeted payload delivery

PDB-4j8t:
Engineered Digoxigenin binder DIG10.2

PDB-4j9a:
Engineered Digoxigenin binder DIG10.3

PDB-5bvb:
Engineered Digoxigenin binder DIG5.1a

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