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- ChemComp-NG8: 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: NG8
NameName: 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide

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Chemical information

Composition
Formula: C16H21BF2N3O / Number of atoms: 44 / Formula weight: 320.165 / Formal charge: -1
Others

6tka

Type: non-polymer / PDB classification: HETAIN / Three letter code: NG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TKA
History
Create componentNov 29, 2019
Initial releaseMar 4, 2020
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 3.385CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12
OpenEye OEToolkits 2.0.7[B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)n12
OpenEye OEToolkits 2.0.7[B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NCC)C)C)(F)F

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InChI

InChI 1.03InChI=1S/C16H21BF2N3O/c1-4-20-16(23)8-7-13-5-6-14-10-15-11(2)9-12(3)21(15)17(18,19)22(13)14/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)/q-1

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InChIKey

InChI 1.03QWVZNTQOZDNYPL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tka:
Crystal structure of human O-GlcNAc transferase bound to substrate 7 and a peptide from HCF-1 pro-repeat 2 (11-26)

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