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- ChemComp-XWY: (3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naph... -

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Basic information

EntryDatabase: PDB chemical components / ID: XWY
NameName: (3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine

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Chemical information

Composition
Formula: C23H26N4O2S / Number of atoms: 56 / Formula weight: 422.543 / Formal charge: 0
Others

7lb2

Type: non-polymer / PDB classification: HETAIN / Three letter code: XWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LB2
History
Create componentJan 18, 2021
Initial releaseJul 14, 2021
External linksUniChem / ChemSpider / 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 12.01C5(N(c4cc(C1(CC1)S(C)(=N)=O)nc(c3cccc2c3cccc2)n4)CCOC5)C
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S](C)(=N)=O
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)S(=N)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S@](C)(=N)=O
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)[S@](=N)(=O)C

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InChI

InChI 1.03InChI=1S/C23H26N4O2S/c1-16-15-29-13-12-27(16)21-14-20(23(10-11-23)30(2,24)28)25-22(26-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,14,16,24H,10-13,15H2,1-2H3/t16-,30-/m1/s1

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InChIKey

InChI 1.03GOXNOBRASUTVOC-XHDOVSQSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
OpenEye OEToolkits 2.0.7azanylidene-methyl-[1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-naphthalen-1-yl-pyrimidin-4-yl]cyclopropyl]-oxidanylidene-$l^{6}-sulfane

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PDB entries

Showing all 1 items

PDB-7lb2:
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-589

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