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- ChemComp-N19: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: N19
NameName: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

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Chemical information

Composition
Formula: C18H21N3O3S / Number of atoms: 46 / Formula weight: 359.443 / Formal charge: 0
Others

6ex1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EX1
History
Create componentNov 7, 2017
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / 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)N2CCN[CH](C2)Cc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[C@@H](C2)Cc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H]2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1

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InChIKey

InChI 1.03PUFUKRGYJIGJDK-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6ex1:
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor

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