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- ChemComp-WJQ: (5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WJQ
NameName: (5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione

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Chemical information

Composition
Formula: C12H10BrNO4S / Number of atoms: 29 / Formula weight: 344.181 / Formal charge: 0
Others

7g09

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G09
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
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 12.01Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O
CACTVS 3.385Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3

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InChI

InChI 1.06InChI=1S/C12H10BrNO4S/c13-8-3-1-2-7(4-8)9-17-5-12(6-18-9)10(15)14-11(16)19-12/h1-4,9H,5-6H2,(H,14,15,16)/t9-,12+

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InChIKey

InChI 1.06LCJOZZRUPQYHNU-WVSHTKLVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
OpenEye OEToolkits 2.0.78-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione

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PDB entries

Showing all 1 items

PDB-7g09:
Crystal Structure of human FABP4 in complex with 8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione, i.e. SMILES [C@@]12(C(=O)NC(=O)S1)CO[C@@H](OC2)c1cc(ccc1)Br with IC50=2.3 microM

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