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- ChemComp-3CZ: (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CZ
NameName: (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

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Chemical information

Composition
Formula: C21H27N3O4S / Number of atoms: 56 / Formula weight: 417.522 / Formal charge: 0
Others

3czr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3CZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CZR
History
Create componentApr 30, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / ZINC / 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 10.04[O-][N+](=O)c1ccc(cc1)N2CC(N(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
CACTVS 3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1

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InChIKey

InChI 1.03SOFGQQQVQZQJFS-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
OpenEye OEToolkits 1.5.0(1R,2R,4S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

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PDB entries

Showing all 1 items

PDB-3czr:
Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Arylsulfonylpiperazine Inhibitor

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