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SummaryGeometryRelated PDB entries

67S

Summary
Name:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
Formula:C21 H27 F3 N4 O4 S
Formal charge:0
Formula weight:488.524 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
OpenEye OEToolkits2.0.4[4-[(3~{R})-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-yl-piperazin-1-yl]-2-methylsulfonyl-phenyl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
InChIInChI1.03InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
InChIKeyInChI1.03FPVIRRAMNBCEDK-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@@H]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
SMILESCACTVS3.385CC(C)[CH]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.4CC(C)[C@@H]1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO
SMILESOpenEye OEToolkits2.0.4CC(C)C1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO

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数据于2024-07-10公开中

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