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- ChemComp-PZJ: (3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: PZJ
NameName: (3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

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Chemical information

Composition
Formula: C14H19ClN2O3S / Number of atoms: 40 / Formula weight: 330.83 / Formal charge: 0
Others

6u5q
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U5Q
History
Create componentAug 29, 2019
Modify nameOct 31, 2019
Initial releaseSep 30, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 12.01C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O
CACTVS 3.385O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O)CC3O)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[S](=O)(=O)C[C@@H]1N2CCN(CC2)c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N2CCN(CC2)[C@H]3CS(=O)(=O)C[C@@H]3O)Cl

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InChI

InChI 1.03InChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14-/m0/s1

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InChIKey

InChI 1.03CRYVRLLTCKZRFB-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-4-hydroxy-1lambda~6~-thiolane-1,1-dione
OpenEye OEToolkits 2.0.7(3~{R},4~{R})-4-[4-(2-chlorophenyl)piperazin-1-yl]-1,1-bis(oxidanylidene)thiolan-3-ol

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PDB-6usa:
Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and GSK1-bound form

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