2U1

?

Summary

Name:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
Formula:C33 H36 Cl2 N2 O6 S
Formal charge:0
Molecular weight:659.62 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
OpenEye OEToolkits1.7.66-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxidanylidene-morpholin-2-yl]methyl]pyridine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChIInChI1.03InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33+/m1/s1
InChIKeyInChI1.03OTQRFDJHHZHHNT-LNHQPZRBSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
SMILESCACTVS3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[C](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@@]1(C(=O)N([C@@H]([C@H](O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)[C@H](CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O
SMILESOpenEye OEToolkits1.7.6CC1(C(=O)N(C(C(O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)C(CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O
167132
PDB entries from 2020-07-29