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- ChemComp-QOZ: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)etha... -

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Basic information

EntryDatabase: PDB chemical components / ID: QOZ
NameName: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide

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Chemical information

Composition
Formula: C25H28N4O3S / Number of atoms: 61 / Formula weight: 464.58 / Formal charge: 0
Others

6zr8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZR8
History
Create componentJul 13, 2020
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / BindingDB / 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(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CC(=O)Nc4ccc(cc4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CC(=O)Nc4ccc(cc4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32)

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InChIKey

InChI 1.03MZCJQCUNQFZSCL-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6zr8:
The crystal structure of 2-(4-Benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II

PDB-6zr9:
The crystal structure of the complex of hCAVII with 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide

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