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- ChemComp-PZS: (5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: PZS
NameName: (5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

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Chemical information

Composition
Formula: C22H25NO6 / Number of atoms: 54 / Formula weight: 399.437 / Formal charge: 0
Others

5f8b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F8B
History
Create componentJan 6, 2016
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC2=O)(OC)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.4CCCCC=CC1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)c3ccccc3)OC)O)C

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SMILES CANONICAL

CACTVS 3.385CCCC\C=C\C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.4CCCC/C=C/C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)c3ccccc3)OC)O)C

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InChI

InChI 1.03InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h7-13,19,26H,4-6H2,1-3H3,(H,23,27)/b13-10+/t19-,21-,22-/m1/s1

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InChIKey

InChI 1.03WDHGEYIVJHPIOB-HVQJOPHCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

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PDB entries

Showing all 1 items

PDB-5f8b:
Crystallographic Structure of PsoE with Co

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