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SummaryGeometryRelated PDB entries

PGJ

Summary
Name:2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
Formula:C22 H18 F N3 O5
Formal charge:0
Formula weight:423.394 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one
OpenEye OEToolkits1.5.0(2R)-2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc4ccc(C=1C(=O)ON(C=1c3nc(Oc2ccccc2O)ncc3)COCC)cc4
SMILES_CANONICALCACTVS3.341CCOCN1OC(=O)C(=C1c2ccnc(Oc3ccccc3O)n2)c4ccc(F)cc4
SMILESCACTVS3.341CCOCN1OC(=O)C(=C1c2ccnc(Oc3ccccc3O)n2)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits1.5.0CCOC[N@]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccnc(n3)Oc4ccccc4O
SMILESOpenEye OEToolkits1.5.0CCOCN1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccnc(n3)Oc4ccccc4O
InChIInChI1.03InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
InChIKeyInChI1.03ZSOXFJURLPCSOO-UHFFFAOYSA-N

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PDB entries from 2024-07-24

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