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- ChemComp-CJ8: (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide -

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Basic information

EntryDatabase: PDB chemical components / ID: CJ8
NameName: (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide

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Chemical information

Composition
Formula: C10H20N2O4 / Number of atoms: 36 / Formula weight: 232.277 / Formal charge: 0
Others

6f32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F32
History
Create componentNov 28, 2017
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385CCCNC(=O)[CH](O)[CH](O)C(=O)NCCC
OpenEye OEToolkits 2.0.6CCCNC(=O)C(C(C(=O)NCCC)O)O

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SMILES CANONICAL

CACTVS 3.385CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCC
OpenEye OEToolkits 2.0.6CCCNC(=O)[C@@H]([C@H](C(=O)NCCC)O)O

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InChI

InChI 1.03InChI=1S/C10H20N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h7-8,13-14H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8-/m1/s1

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InChIKey

InChI 1.03GCNAACQQQUCOMO-HTQZYQBOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide

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PDB entries

Showing all 1 items

PDB-6f32:
Crystal structure of a dual function amine oxidase/cyclase in complex with substrate analogues

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