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- ChemComp-5NF: (3S,4S,5S,8S)-8-[(2S)-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5NF
NameName: (3S,4S,5S,8S)-8-[(2S)-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-oxa-7,10-diazaspiro[4.5]decane-6,9-dione

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Chemical information

Composition
Formula: C12H20N2O5 / Number of atoms: 39 / Formula weight: 272.298 / Formal charge: 0
Others

7v34

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5NF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V34
History
Create componentAug 23, 2021
Initial releaseFeb 15, 2023
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 3.385CC[CH](C)[CH]1NC(=O)[C]2(NC1=O)OC[C](C)(O)[CH]2O
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)NC2(C(C(CO2)(C)O)O)C(=O)N1

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@@H]1NC(=O)[C@@]2(NC1=O)OC[C@](C)(O)[C@@H]2O
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N[C@]2([C@H]([C@@](CO2)(C)O)O)C(=O)N1

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InChI

InChI 1.03InChI=1S/C12H20N2O5/c1-4-6(2)7-8(15)14-12(10(17)13-7)9(16)11(3,18)5-19-12/h6-7,9,16,18H,4-5H2,1-3H3,(H,13,17)(H,14,15)/t6-,7-,9-,11-,12-/m0/s1

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InChIKey

InChI 1.03AXTVENSNWFMLLA-USYUNJQESA-N

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PDB entries

Showing all 1 items

PDB-7v34:
The complex structure of soBcmB and its product 1d

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