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- ChemComp-P4Z: (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P4Z
NameName: (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide

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Chemical information

Composition
Formula: C25H19ClFN5O / Number of atoms: 52 / Formula weight: 459.903 / Formal charge: 0
Others

6ym4

Type: non-polymer / PDB classification: HETAIN / Three letter code: P4Z / Model coordinates PDB-ID: 6YM4
History
Create componentApr 15, 2020
Initial releaseApr 14, 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 3.385CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O
OpenEye OEToolkits 2.0.7CCC(C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O
OpenEye OEToolkits 2.0.7CC[C@H](C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl

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InChI

InChI 1.03InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1

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InChIKey

InChI 1.03LACMSNCHWBQXEK-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-6ym4:
Crystal structure of BAY-297 with PIP4K2A

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