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- ChemComp-Q65: (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q65
NameName: (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl] ...Name: (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

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Chemical information

Composition
Formula: C26H37BF2N5O4 / Number of atoms: 75 / Formula weight: 532.411 / Formal charge: 0
Others

6z39

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z39
History
Create componentMay 20, 2020
Initial releaseJun 30, 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 3.385C[CH]1CC(=C2[CH](CCCCc3cn(C[CH]4[CH](O)[CH](O)[CH](O)[CH]5O[CH]45)nn3)c6n(c(C)cc6C)[B](F)(F)N12)C
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2C(C3=C(CC(N31)C)C)CCCCc4cn(nn4)CC5C(C(C(C6C5O6)O)O)O)C)C)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(=C2[C@@H](CCCCc3cn(C[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]45)nn3)c6n(c(C)cc6C)[B](F)(F)N12)C
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2C(C3=C(C[C@H](N31)C)C)CCCCc4cn(nn4)C[C@@H]5[C@H]([C@@H]([C@H]([C@H]6[C@@H]5O6)O)O)O)C)C)(F)F

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InChI

InChI 1.03InChI=1S/C26H37BF2N5O4/c1-13-9-15(3)33-20(13)18(21-14(2)10-16(4)34(21)27(33,28)29)8-6-5-7-17-11-32(31-30-17)12-19-22(35)23(36)24(37)26-25(19)38-26/h9,11,16,18-19,22-26,35-37H,5-8,10,12H2,1-4H3/t16-,18+,19-,22-,23+,24-,25-,26+/m1/s1

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InChIKey

InChI 1.03AJWVMTKRGUGWOR-QHKJSSTCSA-N

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PDB entries

Showing all 1 items

PDB-6z39:
Structure of recombinant human beta-glucocerebrosidase in complex with BODIPY functionalised epoxide activity based probe

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