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- ChemComp-6JI: 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6JI
NameName: 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Synonyms: Resibufogenin

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Chemical information

Composition
Formula: C24H32O4 / Number of atoms: 60 / Formula weight: 384.508 / Formal charge: 0
Others

7w0z

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6JI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W0Z
History
Create componentFeb 15, 2022
Initial releaseMar 2, 2022
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

CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6
OpenEye OEToolkits 2.0.7CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)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](C[C@H]5O[C@@]345)C6=COC(=O)C=C6
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O

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InChI

InChI 1.03InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1

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InChIKey

InChI 1.03ATLJNLYIJOCWJE-CWMZOUAVSA-N

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PDB entries

Showing all 3 items

PDB-7w0z:
Glycosyltranferase UGT74AN2

PDB-8ind:
Crystal structure of UGT74AN3-UDP-RES

PDB-8wrj:
glycosyltransferase UGT74AN3

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