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SummaryGeometryRelated PDB entries

D4N

Summary
Name:1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
Formula:C19 H26 F3 N3 O4 S
Formal charge:0
Formula weight:449.488 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
OpenEye OEToolkits1.5.01-[[(1S,3R,4R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]phenyl]sulfonyl-piperazin-1-yl]methyl]cyclopropane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C(=O)N)CC2)CC3)C)C
SMILES_CANONICALCACTVS3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@](C)(O)C(F)(F)F)CC3(CC3)C(N)=O
SMILESCACTVS3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)[C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N
SMILESOpenEye OEToolkits1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3(CC3)C(=O)N
InChIInChI1.03InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
InChIKeyInChI1.03YJFULAYRAKPBCY-DYVFJYSZSA-N

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PDB entries from 2024-07-10

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