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- ChemComp-2D9: 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D9
NameName: 4-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol

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Chemical information

Composition
Formula: C21H23ClN4O4S / Number of atoms: 54 / Formula weight: 462.95 / Formal charge: 0
Others

2ccu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2D9 / Model coordinates PDB-ID: 2CCU
History
Create componentJan 18, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc1cc(c(O)cc1O)c4nncc4N3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3
CACTVS 3.341C[S](=O)(=O)c1ccc(CN2CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1ccc(CN2CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl

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InChI

InChI 1.03InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)

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InChIKey

InChI 1.03BDFJIEMVNDLSTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol
OpenEye OEToolkits 1.5.04-chloro-6-[4-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-2H-pyrazol-3-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-2ccu:
HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL

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