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- ChemComp-SWK: 3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: SWK
NameName: 3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine

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Chemical information

Composition
Formula: C22H22FN5 / Number of atoms: 50 / Formula weight: 375.442 / Formal charge: 0
Others

7b41

Type: non-polymer / PDB classification: HETAIN / Three letter code: SWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B41
History
Create componentDec 2, 2020
Initial releaseDec 9, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)F

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InChI

InChI 1.03InChI=1S/C22H22FN5/c23-21-4-2-1-3-15(21)9-17-12-26-22-20(17)10-16(11-25-22)18-13-27-28(14-18)19-5-7-24-8-6-19/h1-4,10-14,19,24H,5-9H2,(H,25,26)

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InChIKey

InChI 1.03WTOUTWLHQLMREW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b41:
Crystal structure of c-MET bound by compound 7

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