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- ChemComp-GWR: 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-o... -

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Basic information

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

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Chemical information

Composition
Formula: C22H20Cl2N4O4 / Number of atoms: 52 / Formula weight: 475.325 / Formal charge: 0
Others

7d4q

Type: non-polymer / PDB classification: HETAIN / Three letter code: GWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D4Q
History
Create componentSep 29, 2020
Initial releaseMar 31, 2021
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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(Cl)c4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)Cl)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(Cl)c4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

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InChI

InChI 1.03InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3

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InChIKey

InChI 1.03VYJPVPHNGWEIBT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7d4q:
Structure of human TRPC5 in complex with HC-070

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