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- ChemComp-I5O: 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5O
NameName: 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene

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Chemical information

Composition
Formula: C25H24BF2N4O2 / Number of atoms: 58 / Formula weight: 461.291 / Formal charge: 1
Others

7xww

Type: non-polymer / PDB classification: HETAIN / Three letter code: I5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XWW
History
Create componentJun 10, 2022
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / PubChem / 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=C2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4
OpenEye OEToolkits 2.0.7[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=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=C2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4
OpenEye OEToolkits 2.0.7[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F

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InChI

InChI 1.03InChI=1S/C25H24BF2N4O2/c1-16-13-18(3)30-24(16)23(25-17(2)14-19(4)31(25)26(30,27)28)21-9-11-29(12-10-21)15-20-5-7-22(8-6-20)32(33)34/h5-14H,15H2,1-4H3/q+1

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InChIKey

InChI 1.03SSXQFDMKTYXSAZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xww:
Crystal structure of NTR in complex with BN-XB

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