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- ChemComp-BUF: bufalin -

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Basic information

EntryDatabase: PDB chemical components / ID: BUF
NameName: bufalin

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Chemical information

Composition
Formula: C24H34O4 / Number of atoms: 62 / Formula weight: 386.524 / Formal charge: 0
Others

4res

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RES
History
Create componentSep 24, 2014
Initial releaseJan 28, 2015
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 12.01O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=COC(=O)C=C5
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)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@H](CC[C@]34O)C5=COC(=O)C=C5
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O

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InChI

InChI 1.03InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1

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InChIKey

InChI 1.03QEEBRPGZBVVINN-BMPKRDENSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide
OpenEye OEToolkits 1.7.65-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

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PDB entries

Showing all 5 items

PDB-4res:
Crystal structure of the Na,K-ATPase E2P-bufalin complex with bound potassium

PDB-7d94:
Crystal Structure of the Na+,K+-ATPase in the E2P state with bound one Mg2+ and one Rb+ in the presence of bufalin

PDB-7ddl:
Crystal structures of Na+,K+-ATPase in complex with bufalin

PDB-7w10:
UGT74AN2

PDB-8inv:
Crystal structure of UGT74AN3-UDP-BUF

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