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- ChemComp-WTF: [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: WTF
NameName: [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone

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Chemical information

Composition
Formula: C21H22FN3O3S2 / Number of atoms: 52 / Formula weight: 447.546 / Formal charge: 0
Others

6dxx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WTF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DXX
History
Create componentJul 3, 2018
Modify model coordinates codeJul 5, 2018
Initial releaseSep 26, 2018
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 12.01CCS(=O)(=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3)F)C)cccc4
CACTVS 3.385CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[CH]2C)c3sc4cc(F)ccc4n3
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccccc1C(=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3sc4cc(F)ccc4n3
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(cc4s3)F

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InChI

InChI 1.03InChI=1S/C21H22FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1

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InChIKey

InChI 1.03UKQOLPNYRVPCBM-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
OpenEye OEToolkits 2.0.6(2-ethylsulfonylphenyl)-[(2~{S})-4-(6-fluoranyl-1,3-benzothiazol-2-yl)-2-methyl-piperazin-1-yl]methanone

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PDB entries

Showing all 2 items

PDB-6dxx:
Human N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

PDB-6dxz:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

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