Structural Complex
Chemical ID: GYR
IUPAC Name: {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(Cc1cccc(OCc2ccc(CN3CCCC3)cc2)c1)c1ccccc1
InChI: InChI=1S/C25H27NO3S/c27-30(28,25-9-2-1-3-10-25)20-23-7-6-8-24(17-23)29-19-22-13-11-21(12-14-22)18-26-15-4-5-16-26/h1-3,6-14,17H,4-5,15-16,18-20H2
InChI Key: OPAGPKQPLZUZMB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H31 N O4 S
Molecular weight: 465.604
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 12.01 {(2R)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol
OpenEye OEToolkits 1.7.6 [(2R)-1-[[4-[[3-methyl-5-(phenylsulfonylmethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)Cc4cc(cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C
InChI InChI 1.03 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
InChIKey InChI 1.03 NPUXORBZRBIOMQ-RUZDIDTESA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1
SMILES CACTVS 3.385 Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[CH]4CO)cc3)c1
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCC[C@@H]3CO)CS(=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCCC3CO)CS(=O)(=O)c4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 66577038
ChEBI 131144
ZINC ZINC000094568743
SureChEMBL SCHEMBL17786131
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