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- ChemComp-D9J: (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoran... -

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Basic information

EntryDatabase: PDB chemical components / ID: D9J
NameName: (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

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Chemical information

Composition
Formula: C24H19Cl2F5N6O4 / Number of atoms: 60 / Formula weight: 621.343 / Formal charge: 0
Others

7xfa

Type: non-polymer / PDB classification: HETAIN / Three letter code: D9J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XFA
History
Create componentApr 12, 2022
Initial releaseOct 12, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O

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InChI

InChI 1.03InChI=1S/C24H19Cl2F5N6O4/c1-9-32-23(37(34-9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1

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InChIKey

InChI 1.03OBZWBMTWYDLHBX-WHCFWRGISA-N

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PDB entries

Showing all 1 items

PDB-7xfa:
Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor

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