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SummaryGeometryRelated PDB entries

R6Q

Summary
Name:1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one
Formula:C21 H21 F3 N2 O2
Formal charge:0
Formula weight:390.399 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)
InChIKeyInChI1.03HIDWEYPGMLIQSN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc4ccccc34)cc1
SMILESCACTVS3.385FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc4ccccc34)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)C3(CCN(CC3)CCc4ccc(cc4)C(F)(F)F)OC(=O)N2
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C3(CCN(CC3)CCc4ccc(cc4)C(F)(F)F)OC(=O)N2

222036

PDB entries from 2024-07-03

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