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- ChemComp-PQB: [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQB
NameName: [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2R)-2,3-dihydroxypropyl]oxy}phenyl)methanone

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Chemical information

Composition
Formula: C19H18FN3O4 / Number of atoms: 45 / Formula weight: 371.362 / Formal charge: 0
Others

2baq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQB / Model coordinates PDB-ID: 2BAQ
History
Create componentOct 24, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Fc3ccc(n1ncc(c1N)C(=O)c2cccc(OCC(O)CO)c2)cc3
CACTVS 3.341Nc1n(ncc1C(=O)c2cccc(OC[CH](O)CO)c2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OCC(CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.341Nc1n(ncc1C(=O)c2cccc(OC[C@@H](O)CO)c2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC[C@H](CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

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InChIKey

InChI 1.03IJDQETGUEUJVTB-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone
OpenEye OEToolkits 1.5.0[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone

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PDB entries

Showing all 2 items

PDB-2baq:
p38alpha bound to Ro3201195

PDB-2gfs:
P38 Kinase Crystal Structure in complex with RO3201195

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