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- ChemComp-DZO: 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: DZO
NameName: 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

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Chemical information

Composition
Formula: C18H14ClN5 / Number of atoms: 38 / Formula weight: 335.79 / Formal charge: 0
Others

3e7v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E7V
History
Create componentAug 20, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Clc1cccc(c1)Nc2nc3c(cnn3cc2)c4cccc(N)c4
CACTVS 3.341Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.341Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl

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InChI

InChI 1.03InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)

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InChIKey

InChI 1.03JDNMRPIWJIDDAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
OpenEye OEToolkits 1.5.03-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

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PDB entries

Showing all 1 items

PDB-3e7v:
Crystal Structure of Human Haspin with a pyrazolo-pyrimidine ligand

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