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- ChemComp-SE1: 2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: SE1
NameName: 2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid

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Chemical information

Composition
Formula: C23H25NO4S2 / Number of atoms: 55 / Formula weight: 443.579 / Formal charge: 0
Others

8dj3

Type: non-polymer / PDB classification: HETAIN / Three letter code: SE1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DJ3
History
Create componentJun 30, 2022
Initial releaseJul 5, 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 12.01O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3
CACTVS 3.385OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.06InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-

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InChIKey

InChI 1.06IEUWYSKTODWTNP-FWWHLXPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
OpenEye OEToolkits 2.0.72-[2-(1-adamantylsulfamoyl)phenyl]sulfanylbenzoic acid

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PDB entries

Showing all 1 items

PDB-8dj3:
Caspase-7 bound to novel allosteric inhibitor

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