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- ChemComp-QTI: 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: QTI
NameName: 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide

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Chemical information

Composition
Formula: C21H22FN3O4S3 / Number of atoms: 54 / Formula weight: 495.61 / Formal charge: 0
Others

8bl0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QTI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BL0
History
Create componentNov 14, 2022
Initial releaseNov 22, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4cccc(c4)S(=O)(=O)N)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4cccc(c4)S(=O)(=O)N)F

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InChI

InChI 1.06InChI=1S/C21H22FN3O4S3/c22-20-7-2-1-6-19(20)21-9-8-16(30-21)15-24-10-12-25(13-11-24)32(28,29)18-5-3-4-17(14-18)31(23,26)27/h1-9,14H,10-13,15H2,(H2,23,26,27)

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InChIKey

InChI 1.06WDLYMEBZGQFHSM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bl0:
Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose

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