Chemical Components in the PDB

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DTX : Summary

Code

DTX

One-letter code

X

Molecule name

DIGITOXIGENIN

Synonyms

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide
OpenEye OEToolkits 1.5.0 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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 O4

Formal charge

0

Molecular weight

374.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C
SMILES CACTVS 3.341 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[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]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O

IUPAC InChI

InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

IUPAC InChI key

XZTUSOXSLKTKJQ-CESUGQOBSA-N
DTX

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-15

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned