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- ChemComp-US0: 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: US0
NameName: 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C16H17F2N5O2 / Number of atoms: 42 / Formula weight: 349.335 / Formal charge: 0
Others

8cie

Type: non-polymer / PDB classification: HETAIN / Three letter code: US0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CIE
History
Create componentFeb 9, 2023
Initial releaseJun 14, 2023
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 3.385Fc1cc(F)cc(c1)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
OpenEye OEToolkits 2.0.7c1c(cc(cc1F)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)cc(c1)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
OpenEye OEToolkits 2.0.7c1c(cc(cc1F)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3

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InChI

InChI 1.06InChI=1S/C16H17F2N5O2/c17-10-5-9(6-11(18)7-10)15(24)22-13-8-20-23-14(13)16(25)21-12-1-3-19-4-2-12/h5-8,12,19H,1-4H2,(H,20,23)(H,21,25)(H,22,24)

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InChIKey

InChI 1.06NIHAFOURWLZLFN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cie:
Crystal structure of the human CDKL5 kinase domain with compound YL-354

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