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- ChemComp-C08: difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: C08
NameName: difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
Synonyms: 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid

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Chemical information

Composition
Formula: C22H31BF2N2O2 / Number of atoms: 60 / Formula weight: 404.302 / Formal charge: 0
Others

2zk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C08 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZK6
History
Create componentMar 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 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

ACDLabs 10.04F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2ccc(n23)CCCCCCCC
CACTVS 3.341CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O
OpenEye OEToolkits 1.5.0[B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O
OpenEye OEToolkits 1.5.0[B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F

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InChI

InChI 1.03InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)

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InChIKey

InChI 1.03JNKJCLYKBRBEKW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2zk6:
Human peroxisome proliferator-activated receptor gamma ligand binding domain complexed with C8-BODIPY

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