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- ChemComp-8LP: 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8LP
NameName: 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione

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Chemical information

Composition
Formula: C27H23N3O3 / Number of atoms: 56 / Formula weight: 437.49 / Formal charge: 0
Others

5urk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8LP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5URK
History
Create componentFeb 15, 2017
Initial releaseJul 19, 2017
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 12.01N5C=2C(=CN(Cc1ccccc1)C(C=2)=O)CN(c3cccc(c3)OCc4ccccc4)C5=O
CACTVS 3.385O=C1NC2=CC(=O)N(Cc3ccccc3)C=C2CN1c4cccc(OCc5ccccc5)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2C=C3CN(C(=O)NC3=CC2=O)c4cccc(c4)OCc5ccccc5

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SMILES CANONICAL

CACTVS 3.385O=C1NC2=CC(=O)N(Cc3ccccc3)C=C2CN1c4cccc(OCc5ccccc5)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2C=C3CN(C(=O)NC3=CC2=O)c4cccc(c4)OCc5ccccc5

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InChI

InChI 1.03InChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32)

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InChIKey

InChI 1.03BHMKGMWMMMZMJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione
OpenEye OEToolkits 2.0.63-(3-phenylmethoxyphenyl)-6-(phenylmethyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione

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PDB entries

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PDB-5urk:
Crystal structure of human BRR2 in complex with T-3935799

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