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- ChemComp-KX0: Tinengotinib -

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Basic information

EntryDatabase: PDB chemical components / ID: KX0
NameName: Tinengotinib
Synonyms: 4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine

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Chemical information

Composition
Formula: C20H19ClN6O / Number of atoms: 47 / Formula weight: 394.857 / Formal charge: 0
Others

8h75

Type: non-polymer / PDB classification: HETAIN / Three letter code: KX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H75
History
Create componentOct 26, 2022
Initial releaseOct 25, 2023
Modify nameNov 2, 2023
Modify synonymsNov 2, 2023
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / SureChEMBL / 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 3.385Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl)N5CCOCC5

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InChI

InChI 1.06InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)

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InChIKey

InChI 1.06DQFCVOOFMXEPOC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8h75:
FGFR2 in complex with YJ001

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