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- ChemComp-73Q: 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 73Q
NameName: 6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-B]quinolin-4-one

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Chemical information

Composition
Formula: C12H10ClN3O2 / Number of atoms: 28 / Formula weight: 263.68 / Formal charge: 0
Others

2g01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 73Q / Model coordinates PDB-ID: 2G01
History
Create componentApr 10, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / 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 10.04Clc3cc2C(=O)c1c(nn(c1N(O)c2cc3)C)C
CACTVS 3.341Cn1nc(C)c2C(=O)c3cc(Cl)ccc3N(O)c12
OpenEye OEToolkits 1.5.0Cc1c2c(n(n1)C)N(c3ccc(cc3C2=O)Cl)O

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SMILES CANONICAL

CACTVS 3.341Cn1nc(C)c2C(=O)c3cc(Cl)ccc3N(O)c12
OpenEye OEToolkits 1.5.0Cc1c2c(n(n1)C)N(c3ccc(cc3C2=O)Cl)O

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InChI

InChI 1.03InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3

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InChIKey

InChI 1.03AYKGPCNWPACUQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-b]quinolin-4-one
OpenEye OEToolkits 1.5.06-chloro-9-hydroxy-1,3-dimethyl-pyrazolo[5,4-b]quinolin-4-one

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PDB entries

Showing all 1 items

PDB-2g01:
Pyrazoloquinolones as Novel, Selective JNK1 inhibitors

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