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- ChemComp-V07: 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine -

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Basic information

EntryDatabase: PDB chemical components / ID: V07
NameName: 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
Synonyms: MAC-0547630

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Chemical information

Composition
Formula: C19H21FN4 / Number of atoms: 45 / Formula weight: 324.395 / Formal charge: 0
Others

6xan
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: V07 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XAN
History
Create componentJun 9, 2020
Modify synonymsMar 1, 2021
Initial releaseAug 4, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / ZINC / 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 12.01c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCCCCC4
CACTVS 3.385Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4

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InChI

InChI 1.03InChI=1S/C19H21FN4/c1-14-12-18(23-10-4-2-3-5-11-23)24-19(22-14)17(13-21-24)15-6-8-16(20)9-7-15/h6-9,12-13H,2-5,10-11H2,1H3

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InChIKey

InChI 1.03MWBKFQJPGCZDRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits 2.0.77-(azepan-1-yl)-3-(4-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidine

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PDB entries

Showing all 1 items

PDB-7jlm:
Crystal structure of Bacillus subtilis UppS in complex with MAC-0547630

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