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- ChemComp-IZT: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(met... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZT
NameName: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methanesulfonyl)-N~2~-naphthalen-1-ylglycinamide

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Chemical information

Composition
Formula: C22H22N4O4S / Number of atoms: 53 / Formula weight: 438.499 / Formal charge: 0
Others

5sh0

Type: non-polymer / PDB classification: HETAIN / Three letter code: IZT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SH0
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(C)C(=O)N2C)c1cccc2ccccc21
CACTVS 3.385CN1C(=O)N(C)c2cc(NC(=O)CN(c3cccc4ccccc34)[S](C)(=O)=O)ccc12
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2N(C1=O)C)NC(=O)CN(c3cccc4c3cccc4)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2cc(NC(=O)CN(c3cccc4ccccc34)[S](C)(=O)=O)ccc12
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2N(C1=O)C)NC(=O)CN(c3cccc4c3cccc4)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H22N4O4S/c1-24-19-12-11-16(13-20(19)25(2)22(24)28)23-21(27)14-26(31(3,29)30)18-10-6-8-15-7-4-5-9-17(15)18/h4-13H,14H2,1-3H3,(H,23,27)

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InChIKey

InChI 1.03OQWBGGOCJAGEOY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methanesulfonyl)-N~2~-naphthalen-1-ylglycinamide
OpenEye OEToolkits 2.0.7~{N}-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-[methylsulfonyl(naphthalen-1-yl)amino]ethanamide

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PDB entries

Showing all 1 items

PDB-5sh0:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(N(C)c1cc(ccc1N2C)NC(CN([S](=O)(C)=O)c4c3ccccc3ccc4)=O)=O, micromolar IC50=1.2831377

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