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- ChemComp-W9P: (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9P
NameName: (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol

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Chemical information

Composition
Formula: C20H31N7O7 / Number of atoms: 65 / Formula weight: 481.503 / Formal charge: 0
Others

7k9o

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K9O
History
Create componentOct 4, 2020
Initial releaseSep 29, 2021
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

ACDLabs 12.01N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc2ccc(cc2[N+](=O)[O-])n3cnnn3
CACTVS 3.385OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2cnnn2)[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)n3cnnn3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2cnnn2)[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/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/t15-,17-,18+,19-,20-/m0/s1

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InChIKey

InChI 1.03AEVYKERIFGNKMO-UVBQOVKKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-tetrazol-1-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-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol

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PDB entries

Showing all 1 items

PDB-7k9o:
Co-crystal structure of alpha glucosidase with compound 3

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