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- ChemComp-VLY: 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H... -

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Basic information

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

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Chemical information

Composition
Formula: C20H18N4OS / Number of atoms: 44 / Formula weight: 362.448 / Formal charge: 0
Others

7jws

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JWS
History
Create componentAug 27, 2020
Initial releaseDec 30, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01C2(=O)N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4ccccc4
CACTVS 3.385C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4

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InChI

InChI 1.03InChI=1S/C20H18N4OS/c1-14(15-9-5-3-6-10-15)26-20-22-18-17(13-21-23(18)2)19(25)24(20)16-11-7-4-8-12-16/h3-14H,1-2H3/t14-/m1/s1

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InChIKey

InChI 1.03JNPNRKXZLIGUCT-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.71-methyl-5-phenyl-6-[(1~{R})-1-phenylethyl]sulfanyl-pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

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

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