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- ChemComp-TK2: 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: TK2
NameName: 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine

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Chemical information

Composition
Formula: C30H30N4O / Number of atoms: 65 / Formula weight: 462.585 / Formal charge: 0
Others

7bea

Type: non-polymer / PDB classification: HETAIN / Three letter code: TK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BEA
History
Create componentDec 23, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2ccccc2)COc3ccc4nc(c(n4c3)NCCc5ccccc5)CN

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SMILES CANONICAL

CACTVS 3.385Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2ccccc2)COc3ccc4nc(c(n4c3)NCCc5ccccc5)CN

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InChI

InChI 1.03InChI=1S/C30H30N4O/c1-22-25(13-8-14-27(22)24-11-6-3-7-12-24)21-35-26-15-16-29-33-28(19-31)30(34(29)20-26)32-18-17-23-9-4-2-5-10-23/h2-16,20,32H,17-19,21,31H2,1H3

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InChIKey

InChI 1.03SGTXGDZSUFYBPM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bea:
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor

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