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- ChemComp-PJQ: 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: PJQ
NameName: 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione

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Chemical information

Composition
Formula: C23H20ClF3N4O5 / Number of atoms: 56 / Formula weight: 524.877 / Formal charge: 0
Others

6ysn

Type: non-polymer / PDB classification: HETAIN / Three letter code: PJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YSN
History
Create componentApr 23, 2020
Initial releaseDec 2, 2020
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 3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)OC(F)(F)F)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)OC(F)(F)F)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

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InChI

InChI 1.03InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3

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InChIKey

InChI 1.03PRJHEJGMSOBHTO-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6ysn:
Human TRPC5 in complex with Pico145 (HC-608)

PDB-8wpm:
Cryo-EM structure of the human TRPC1/C4 heteromer in complex with Pico145

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