GYR

{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL

Created:2014-10-05
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count67
Aromatic Bond Count18
2D diagram of GYR

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Chemical Component Summary

Name{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL
SynonymsPF-543
Systematic Name (OpenEye OEToolkits)[(2R)-1-[[4-[[3-methyl-5-(phenylsulfonylmethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
FormulaC27 H31 N O4 S
Molecular Weight465.604
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccccc1)Cc4cc(cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C
SMILESCACTVS3.385Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[CH]4CO)cc3)c1
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCCC3CO)CS(=O)(=O)c4ccccc4
Canonical SMILESCACTVS3.385 Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCC[C@@H]3CO)CS(=O)(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
InChIKeyInChI1.03 NPUXORBZRBIOMQ-RUZDIDTESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3134157
PubChem 66577038
ChEMBL CHEMBL3134157
ChEBI CHEBI:131144