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- ChemComp-QBX: {[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: QBX
NameName: {[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid

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Chemical information

Composition
Formula: C16H13ClO2S2 / Number of atoms: 34 / Formula weight: 336.856 / Formal charge: 0
Others

7fwy

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWY
History
Create componentMay 8, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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 12.01O=C(O)CSC1Cc2cc(Cl)ccc2Sc2ccccc12
CACTVS 3.385OC(=O)CS[CH]1Cc2cc(Cl)ccc2Sc3ccccc13
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(Cc3cc(ccc3S2)Cl)SCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CS[C@@H]1Cc2cc(Cl)ccc2Sc3ccccc13
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@@H](Cc3cc(ccc3S2)Cl)SCC(=O)O

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InChI

InChI 1.06InChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/t15-/m1/s1

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InChIKey

InChI 1.06KJHPPRXFYCSKDF-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
OpenEye OEToolkits 2.0.72-[[(6~{R})-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7fwy:
Crystal Structure of human FABP4 in complex with 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]acetic acid, i.e. SMILES c12c(Sc3c(C[C@H]1SCC(=O)O)cc(cc3)Cl)cccc2 with IC50=1.7 microM

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