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- ChemComp-P4S: (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P4S
NameName: (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide

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Chemical information

Composition
Formula: C24H32O5 / Number of atoms: 61 / Formula weight: 400.508 / Formal charge: 0
Others

6pyc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PYC
History
Create componentJul 30, 2019
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / ChEBI / ChemicalBook / CompTox / NMRShiftDB / 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

ACDLabs 12.01C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O
CACTVS 3.385C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6
OpenEye OEToolkits 2.0.7CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O

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InChI

InChI 1.03InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1

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InChIKey

InChI 1.03JMNQTHQLNRILMH-OBBGIPBRSA-N

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PDB entries

Showing all 2 items

PDB-6pyc:
Structure of kappa-on-heavy (KoH) antibody Fab bound to the cardiac hormone marinobufagenin

PDB-6pyd:
Structure of 3E9 antibody Fab bound to marinobufagenin

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