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- ChemComp-4IQ: 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4IQ
NameName: 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

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Chemical information

Composition
Formula: C19H25N3O4S2 / Number of atoms: 53 / Formula weight: 423.55 / Formal charge: 0
Others

7p1a

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4IQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P1A
History
Create componentJul 2, 2021
Initial releaseNov 17, 2021
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

CACTVS 3.385Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN2CCS(=O)(=O)N(C2)CCc3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN2CCS(=O)(=O)N(C2)CCc3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)

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InChIKey

InChI 1.03RGMYFIVOQGMVRR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7p1a:
Carbonic Anhydrase VII Sultam Based Inhibitors

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