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SummaryGeometryRelated PDB entries

QXY

Summary
Name:{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
Formula:C19 H26 N4 O
Formal charge:0
Formula weight:326.436 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
OpenEye OEToolkits2.0.7[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC
InChIInChI1.03InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyInChI1.03XFIDMUXINICVOV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2
SMILESCACTVS3.385CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C
SMILESOpenEye OEToolkits2.0.7CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C

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건을2024-07-17부터공개중

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