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- ChemComp-E5Z: ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5Z
NameName: ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide

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Chemical information

Composition
Formula: C15H17N5O4S / Number of atoms: 42 / Formula weight: 363.392 / Formal charge: 0
Others

6fst
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FST
History
Create componentFeb 20, 2018
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCC(=O)N=CCc2cnc[nH]2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCC(=O)/N=C/Cc2cnc[nH]2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H17N5O4S/c16-25(23,24)13-3-1-11(2-4-13)15(22)19-8-6-14(21)18-7-5-12-9-17-10-20-12/h1-4,7,9-10H,5-6,8H2,(H,17,20)(H,19,22)(H2,16,23,24)/b18-7+

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InChIKey

InChI 1.03LTYZHWDSZIFGNF-CNHKJKLMSA-N

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PDB entries

Showing all 1 items

PDB-6skv:
Crystal structure of bovine carbonic anhydrase II in complex with a benzenesulfonamide-based ligand (SH2)

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