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- ChemComp-KRM: 4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: KRM
NameName: 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine

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Chemical information

Composition
Formula: C19H19N3O2 / Number of atoms: 43 / Formula weight: 321.373 / Formal charge: 0
Others

2xtb

Type: non-polymer / PDB classification: HETAIN / Three letter code: KRM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XTB
History
Create componentOct 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 10.04n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4
CACTVS 3.352C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)Oc2ccc(cc2)c3cc(n[nH]3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.352C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)Oc2ccc(cc2)c3cc(n[nH]3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C19H19N3O2/c1-2-4-16(5-3-1)24-17-8-6-15(7-9-17)18-14-19(21-20-18)22-10-12-23-13-11-22/h1-9,14H,10-13H2,(H,20,21)

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InChIKey

InChI 1.03WQWBZRVAFAMASC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine
OpenEye OEToolkits 1.6.14-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine

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PDB entries

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PDB-2xtb:
Crystal Structure of Trypanosoma brucei rhodesiense Adenosine Kinase Complexed with Activator

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