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- ChemComp-QY3: 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QY3
NameName: 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide

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Chemical information

Composition
Formula: C21H23FN4O4S3 / Number of atoms: 56 / Formula weight: 510.625 / Formal charge: 0
Others

8bl1

Type: non-polymer / PDB classification: HETAIN / Three letter code: QY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BL1
History
Create componentNov 16, 2022
Initial releaseNov 22, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4ccc(c(c4)S(=O)(=O)N)N)F

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4ccc(c(c4)S(=O)(=O)N)N)F

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InChI

InChI 1.06InChI=1S/C21H23FN4O4S3/c22-18-4-2-1-3-17(18)20-8-5-15(31-20)14-25-9-11-26(12-10-25)33(29,30)16-6-7-19(23)21(13-16)32(24,27)28/h1-8,13H,9-12,14,23H2,(H2,24,27,28)

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InChIKey

InChI 1.06XZSUFNHHISUATE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bl1:
Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose

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