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- ChemComp-4BH: 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BH
NameName: 4-chloro-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol

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Chemical information

Composition
Formula: C13H15ClN4O2 / Number of atoms: 35 / Formula weight: 294.737 / Formal charge: 0
Others

2ccs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BH / Model coordinates PDB-ID: 2CCS
History
Create componentJan 18, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / PubChem_TPharma / 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)c2c(cnn2)N3CCNCC3
CACTVS 3.341Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3

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SMILES CANONICAL

CACTVS 3.341Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3

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InChI

InChI 1.03InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)

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InChIKey

InChI 1.03RFPHEBUOQYYPDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chloro-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol
OpenEye OEToolkits 1.5.04-chloro-6-(4-piperazin-1-yl-2H-pyrazol-3-yl)benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-2ccs:
HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL

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