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- ChemComp-W9V: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9V
NameName: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol

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Chemical information

Composition
Formula: C21H32N6O7 / Number of atoms: 66 / Formula weight: 480.515 / Formal charge: 0
Others

7k9t

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K9T
History
Create componentOct 4, 2020
Other modificationOct 27, 2020
Initial releaseSep 29, 2021
Other modificationAug 5, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2)n3nccn3
CACTVS 3.385OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O

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InChI

InChI 1.03InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1

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InChIKey

InChI 1.03BJRWBFFORRYEBK-RQUKQETFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits 2.0.7(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-nitro-4-(1,2,3-triazol-2-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol

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PDB entries

Showing all 2 items

PDB-7k9t:
Co-crystal structure of alpha glucosidase with compound 5

PDB-8eto:
Co-crystal structure of Chaetomium glucosidase with compound 25

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