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- ChemComp-JB9: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: JB9
NameName: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl) ...Name: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide
Synonyms: JB97

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Chemical information

Composition
Formula: C31H45N7O11 / Number of atoms: 94 / Formula weight: 691.729 / Formal charge: 0
Others

5mwt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JB9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MWT
History
Create componentJan 19, 2017
Initial releaseFeb 14, 2018
Modify synonymsMar 1, 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

CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(C=CCN=C(N)N)c4)nn3)[CH]2O)[CH](CO)O[CH]1OCC=C
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)C=CCN=C(N)N)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)/C=C\CN=C(N)N)O)O

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InChI

InChI 1.03InChI=1S/C31H45N7O11/c1-3-10-45-29-23(35-17(2)41)25(43)27(22(15-40)48-29)49-30-26(44)28(24(42)21(14-39)47-30)46-16-20-13-38(37-36-20)12-19-7-4-6-18(11-19)8-5-9-34-31(32)33/h3-8,11,13,21-30,39-40,42-44H,1,9-10,12,14-16H2,2H3,(H,35,41)(H4,32,33,34)/b8-5-/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1

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InChIKey

InChI 1.03WAFWFCVAGPTDEW-ORJNFUHYSA-N

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PDB entries

Showing all 1 items

PDB-5mwt:
Galectin-1 in Complex with Ligand JB97

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