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- ChemComp-E4R: (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: E4R
NameName: (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
Synonyms: Rostafuroxin

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Chemical information

Composition
Formula: C23H34O4 / Number of atoms: 61 / Formula weight: 374.514 / Formal charge: 0
Others

6kq0
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: E4R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KQ0
History
Create componentOct 16, 2019
Initial releaseSep 2, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[C]3(O)CC[C]4(O)c5cocc5
OpenEye OEToolkits 2.0.7CC12CCC(CC1CCC3C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O

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InChI

InChI 1.03InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

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InChIKey

InChI 1.03AEAPORIZZWBIEX-DTBDINHYSA-N

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PDB entries

Showing all 1 items

PDB-7ddk:
Crystal structures of Na+,K+-ATPase in complex with rostafuroxin

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