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- ChemComp-603: ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 603
NameName: ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide

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Chemical information

Composition
Formula: C26H25N3O7S / Number of atoms: 62 / Formula weight: 523.558 / Formal charge: 0
Others

5hfu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 603 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HFU
History
Create componentJan 7, 2016
Initial releaseMar 30, 2016
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 3.385O[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)C#N)[CH](O)[CH](O)[CH]1NC(=O)c3cccc(c3)c4ccccc4
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cccc(c2)C(=O)NC3C(C(C(OC3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cccc(c2)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O

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InChI

InChI 1.03InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1

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InChIKey

InChI 1.03MPZFVCYRXPGUGA-YLLXKFEGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide

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PDB entries

Showing all 1 items

PDB-5hfu:
Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine

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