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- ChemComp-O6S: (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: O6S
NameName: (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate

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Chemical information

Composition
Formula: C24H19N3O5S / Number of atoms: 52 / Formula weight: 461.49 / Formal charge: 0
Others

6pbe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PBE
History
Create componentJun 14, 2019
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O
CACTVS 3.385O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O

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SMILES CANONICAL

CACTVS 3.385O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O

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InChI

InChI 1.03InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)

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InChIKey

InChI 1.03YOFCRYWWKQMPEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
OpenEye OEToolkits 2.0.7(4-oxidanylidene-5-phenyl-3~{H}-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoate

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PDB entries

Showing all 1 items

PDB-6pbe:
ZINC17988990-bound TRPV5 in nanodiscs

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