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

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Basic information

EntryDatabase: PDB chemical components / ID: UUH
NameName: (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl] ...Name: (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol

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Chemical information

Composition
Formula: C26H36BF2N5O4 / Number of atoms: 74 / Formula weight: 531.403 / Formal charge: 0
Others

7nwv

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NWV
History
Create componentMar 19, 2021
Modify leaving atom flagMar 24, 2021
Initial releaseMar 30, 2022
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 3.385Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4
OpenEye OEToolkits 2.0.7[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)CC5C(CC(C(C5O)O)O)O)C)C)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4
OpenEye OEToolkits 2.0.7[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)C[C@H]5[C@H](C[C@@H]([C@H]([C@@H]5O)O)O)O)C)C)(F)F

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InChI

InChI 1.03InChI=1S/C26H36BF2N5O4/c1-14-9-16(3)33-23(14)19(24-15(2)10-17(4)34(24)27(33,28)29)8-6-5-7-18-12-32(31-30-18)13-20-21(35)11-22(36)26(38)25(20)37/h9-10,12,20-22,25-26,35-38H,5-8,11,13H2,1-4H3/t20-,21-,22-,25+,26+/m0/s1

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InChIKey

InChI 1.03FESFUVRFRDTLFV-GZBLQCQNSA-N

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PDB entries

Showing all 1 items

PDB-7nwv:
Structure of recombinant human beta-glucocerebrosidase in complex with BODIPY Tagged Cyclophellitol activity based probe

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