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- ChemComp-S4W: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylm... -

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Basic information

EntryDatabase: PDB chemical components / ID: S4W
NameName: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
Synonyms: 5-[4-(2-chlorophenyl)phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine

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Chemical information

Composition
Formula: C23H18ClN5O / Number of atoms: 48 / Formula weight: 415.875 / Formal charge: 0
Others

7aw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: S4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AW2
History
Create componentNov 6, 2020
Initial releaseMar 3, 2021
Modify synonymsMar 13, 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 3.385CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4)c5ccccc5Cl
OpenEye OEToolkits 2.0.7CN(Cc1ccc2nccn2c1)c3nnc(o3)c4ccc(cc4)c5ccccc5Cl

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4)c5ccccc5Cl
OpenEye OEToolkits 2.0.7CN(Cc1ccc2nccn2c1)c3nnc(o3)c4ccc(cc4)c5ccccc5Cl

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InChI

InChI 1.03InChI=1S/C23H18ClN5O/c1-28(14-16-6-11-21-25-12-13-29(21)15-16)23-27-26-22(30-23)18-9-7-17(8-10-18)19-4-2-3-5-20(19)24/h2-13,15H,14H2,1H3

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InChIKey

InChI 1.03WPRJOLMYEVNSEK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aw2:
MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library

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