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- ChemComp-VMJ: 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: VMJ
NameName: 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C21H20N4O2S / Number of atoms: 48 / Formula weight: 392.474 / Formal charge: 0
Others

7jwv

Type: non-polymer / PDB classification: HETAIN / Three letter code: VMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JWV
History
Create componentAug 27, 2020
Initial releaseDec 30, 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

ACDLabs 12.01O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(C)c4ccccc4
CACTVS 3.385C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO

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SMILES CANONICAL

CACTVS 3.385C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO

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InChI

InChI 1.03InChI=1S/C21H20N4O2S/c1-14(16-6-4-3-5-7-16)28-21-23-19-18(12-22-24(19)2)20(27)25(21)17-10-8-15(13-26)9-11-17/h3-12,14,26H,13H2,1-2H3/t14-/m1/s1

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InChIKey

InChI 1.03CXENUIKHQIZUDG-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.75-[4-(hydroxymethyl)phenyl]-1-methyl-6-[(1~{R})-1-phenylethyl]sulfanyl-pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-7jwv:
Crystal structure of human ALDH1A1 bound to compound (R)-28

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