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- ChemComp-K63: N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: K63
NameName: N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine

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Chemical information

Composition
Formula: C27H22FN3O3 / Number of atoms: 56 / Formula weight: 455.48 / Formal charge: 0
Others

5sjr

Type: non-polymer / PDB classification: HETAIN / Three letter code: K63 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJR
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
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

ACDLabs 12.01O=C(O)C(C)Nc1c2cc(F)ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC
CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[CH](C)C(O)=O)c3C#N
OpenEye OEToolkits 2.0.7CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)NC(C)C(=O)O)C#N

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SMILES CANONICAL

CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(O)=O)c3C#N
OpenEye OEToolkits 2.0.7CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)N[C@H](C)C(=O)O)C#N

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InChI

InChI 1.03InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1

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InChIKey

InChI 1.03SXFYSRMCZRZBKE-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine
OpenEye OEToolkits 2.0.7(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoranyl-quinolin-4-yl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-5sjr:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(c1ccc(cc1)c2ccccc2OCC)nc3ccc(cc3c4N[C@@H](C(O)=O)C)F)C#N, micromolar IC50=0.0015665

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