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- ChemComp-K45: 4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzen... -

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Basic information

EntryDatabase: PDB chemical components / ID: K45
NameName: 4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

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Chemical information

Composition
Formula: C19H23N3O3S / Number of atoms: 49 / Formula weight: 373.469 / Formal charge: 0
Others

6rg4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RG4
History
Create componentApr 18, 2019
Initial releaseMay 13, 2020
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 3.385CN1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m0/s1

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InChIKey

InChI 1.03NNDPMPAUZZKJMK-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-6rg4:
Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(2-benzyl-4-methylpiperazin-1-yl)benzenesulfonamide

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