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- ChemComp-SQZ: 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: SQZ
NameName: 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole
Synonyms: (S)-5-(1-(1-(4-fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole

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Chemical information

Composition
Formula: C24H16FN5O / Number of atoms: 47 / Formula weight: 409.415 / Formal charge: 0
Others

5x8i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SQZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X8I
History
Create componentMar 8, 2017
Initial releaseAug 16, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6

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SMILES CANONICAL

CACTVS 3.385C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6

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InChI

InChI 1.03InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1

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InChIKey

InChI 1.03BHKVSOQUPYXVRZ-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-5x8i:
Crystal structure of human CLK1 in complex with compound 25

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