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- ChemComp-TEQ: 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: TEQ
NameName: 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
Synonyms: 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine

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Chemical information

Composition
Formula: C21H19FN6 / Number of atoms: 47 / Formula weight: 374.414 / Formal charge: 0
Others

7bde

Type: non-polymer / PDB classification: HETAIN / Three letter code: TEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BDE
History
Create componentDec 21, 2020
Initial releaseJul 28, 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

CACTVS 3.385Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45
OpenEye OEToolkits 2.0.7Cc1c(cccn1)C2CC(Nc3n2ncc3F)c4cccc5c4ccc(n5)N

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SMILES CANONICAL

CACTVS 3.385Cc1ncccc1[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5nc(N)ccc45
OpenEye OEToolkits 2.0.7Cc1c(cccn1)[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5c4ccc(n5)N

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InChI

InChI 1.03InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1

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InChIKey

InChI 1.03WSRZNMRSHUJOED-RBUKOAKNSA-N

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PDB entries

Showing all 1 items

PDB-7bde:
HUMAN BCL6 BTB-DOMAIN IN COMPLEX WITH GSK137

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