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- ChemComp-SNW: Deoxyfructosylglutamine -

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Basic information

EntryDatabase: PDB chemical components / ID: SNW
NameName: Deoxyfructosylglutamine / Synonyms: santhopine

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Chemical information

Composition
Formula: C11H20N2O8 / Number of atoms: 41 / Formula weight: 308.285 / Formal charge: 0
Others

5l9m
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L9M
History
Create componentJun 12, 2016
Initial releaseSep 21, 2016
Modify synonymsJun 5, 2020
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 3.385NC(=O)CC[CH](NC[C]1(O)OC[CH](O)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.5C1C(C(C(C(O1)(CNC(CCC(=O)N)C(=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.5C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O)N)C(=O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C11H20N2O8/c12-7(15)2-1-5(10(18)19)13-4-11(20)9(17)8(16)6(14)3-21-11/h5-6,8-9,13-14,16-17,20H,1-4H2,(H2,12,15)(H,18,19)/t5-,6+,8+,9-,11+/m0/s1

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InChIKey

InChI 1.03SNIATPDKUZZXAT-VISRLPHGSA-N

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PDB entries

Showing all 3 items

PDB-5l9i:
Crystal structure of the periplasmic binding protein MotA in complex with DFG from A. tumefaciens B6

PDB-5lom:
Crystal structure of the PBP SocA from Agrobacterium tumefaciens C58 in complex with DFG at 1.5 A resolution

PDB-6hqh:
Structure of Agrobacterium tumefaciens B6 strain PBP SocA complexed with Deoxyfructosylglutamine (DFG) at 1.8 A resolution

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