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SummaryGeometryRelated PDB entries

PQB

Summary
Name:[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
Formula:C19 H18 F N3 O4
Formal charge:0
Formula weight:371.362 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone
OpenEye OEToolkits1.5.0[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc3ccc(n1ncc(c1N)C(=O)c2cccc(OCC(O)CO)c2)cc3
SMILES_CANONICALCACTVS3.341Nc1n(ncc1C(=O)c2cccc(OC[C@@H](O)CO)c2)c3ccc(F)cc3
SMILESCACTVS3.341Nc1n(ncc1C(=O)c2cccc(OC[CH](O)CO)c2)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)OC[C@H](CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)OCC(CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F
InChIInChI1.03InChI=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
InChIKeyInChI1.03IJDQETGUEUJVTB-HNNXBMFYSA-N

226707

数据于2024-10-30公开中

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