data_CM8
# 
_chem_comp.id                                    CM8 
_chem_comp.name                                  N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C31 H37 F3 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        618.710 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CM8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VNM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CM8 C02  C02  C 0 1 N N N 27.594 -3.746 34.158 27.594 -3.746 34.158 C02  CM8 1  
CM8 C01  C01  C 0 1 N N N 29.093 -3.789 34.133 29.093 -3.789 34.133 C01  CM8 2  
CM8 C06  C06  C 0 1 N N N 33.845 -2.245 40.166 33.845 -2.245 40.166 C06  CM8 3  
CM8 C07  C07  C 0 1 N N N 32.355 -2.713 40.314 32.355 -2.713 40.314 C07  CM8 4  
CM8 S08  S08  S 0 1 N N N 31.297 -1.203 40.073 31.297 -1.203 40.073 S08  CM8 5  
CM8 O10  O10  O 0 1 N N N 29.908 -1.617 39.973 29.908 -1.617 39.973 O10  CM8 6  
CM8 O09  O09  O 0 1 N N N 31.521 -0.333 41.210 31.521 -0.333 41.210 O09  CM8 7  
CM8 N11  N11  N 0 1 N N N 31.758 -0.448 38.788 31.758 -0.448 38.788 N11  CM8 8  
CM8 C12  C12  C 0 1 N N N 33.207 -0.118 38.720 33.207 -0.118 38.720 C12  CM8 9  
CM8 C13  C13  C 0 1 Y N N 31.104 -0.752 37.536 31.104 -0.752 37.536 C13  CM8 10 
CM8 C14  C14  C 0 1 Y N N 30.957 0.388  36.652 30.957 0.388  36.652 C14  CM8 11 
CM8 C15  C15  C 0 1 Y N N 30.355 0.210  35.379 30.355 0.210  35.379 C15  CM8 12 
CM8 C16  C16  C 0 1 Y N N 29.902 -1.070 34.941 29.902 -1.070 34.941 C16  CM8 13 
CM8 C17  C17  C 0 1 Y N N 30.092 -2.212 35.817 30.092 -2.212 35.817 C17  CM8 14 
CM8 C18  C18  C 0 1 Y N N 30.713 -2.043 37.135 30.713 -2.043 37.135 C18  CM8 15 
CM8 C19  C19  C 0 1 N N N 30.159 1.416  34.496 30.159 1.416  34.496 C19  CM8 16 
CM8 O20  O20  O 0 1 N N N 31.048 2.189  34.271 31.048 2.189  34.271 O20  CM8 17 
CM8 N21  N21  N 0 1 N N N 28.910 1.444  33.765 28.910 1.444  33.765 N21  CM8 18 
CM8 C22  C22  C 0 1 N N S 28.709 2.407  32.675 28.709 2.407  32.675 C22  CM8 19 
CM8 C23  C23  C 0 1 N N N 28.062 1.630  31.508 28.062 1.630  31.508 C23  CM8 20 
CM8 C24  C24  C 0 1 Y N N 28.783 0.286  31.229 28.783 0.286  31.229 C24  CM8 21 
CM8 C29  C29  C 0 1 Y N N 27.954 -0.906 31.076 27.954 -0.906 31.076 C29  CM8 22 
CM8 C28  C28  C 0 1 Y N N 28.633 -2.164 30.821 28.633 -2.164 30.821 C28  CM8 23 
CM8 C27  C27  C 0 1 Y N N 30.067 -2.218 30.706 30.067 -2.218 30.706 C27  CM8 24 
CM8 C26  C26  C 0 1 Y N N 30.896 -1.035 30.863 30.896 -1.035 30.863 C26  CM8 25 
CM8 C25  C25  C 0 1 Y N N 30.237 0.222  31.110 30.237 0.222  31.110 C25  CM8 26 
CM8 C30  C30  C 0 1 N N R 27.745 3.522  33.181 27.745 3.522  33.181 C30  CM8 27 
CM8 O31  O31  O 0 1 N N N 27.405 4.381  32.063 27.405 4.381  32.063 O31  CM8 28 
CM8 C32  C32  C 0 1 N N N 28.522 4.431  34.168 28.522 4.431  34.168 C32  CM8 29 
CM8 N33  N33  N 0 1 N N N 27.638 5.578  34.520 27.638 5.578  34.520 N33  CM8 30 
CM8 C34  C34  C 0 1 N N N 28.417 6.663  35.154 28.417 6.663  35.154 C34  CM8 31 
CM8 C35  C35  C 0 1 Y N N 29.425 7.287  34.156 29.425 7.287  34.156 C35  CM8 32 
CM8 C36  C36  C 0 1 Y N N 30.823 7.354  34.525 30.823 7.354  34.525 C36  CM8 33 
CM8 C37  C37  C 0 1 Y N N 31.798 7.933  33.626 31.798 7.933  33.626 C37  CM8 34 
CM8 C38  C38  C 0 1 Y N N 31.385 8.443  32.347 31.385 8.443  32.347 C38  CM8 35 
CM8 C39  C39  C 0 1 Y N N 29.987 8.360  31.980 29.987 8.360  31.980 C39  CM8 36 
CM8 C31  C31  C 0 1 N N N 34.059 -1.433 38.826 34.059 -1.433 38.826 C31  CM8 37 
CM8 C40  C40  C 0 1 Y N N 29.003 7.794  32.875 29.003 7.794  32.875 C40  CM8 38 
CM8 C41  C41  C 0 1 N N N 29.548 8.901  30.640 29.548 8.901  30.640 C41  CM8 39 
CM8 F44  F44  F 0 1 N N N 28.624 9.849  30.862 28.624 9.849  30.862 F44  CM8 40 
CM8 F43  F43  F 0 1 N N N 29.013 7.913  29.891 29.013 7.913  29.891 F43  CM8 41 
CM8 N03  N03  N 0 1 N N N 29.687 -3.548 35.414 29.687 -3.548 35.414 N03  CM8 42 
CM8 F42  F42  F 0 1 N N N 30.591 9.478  29.979 30.591 9.478  29.979 F42  CM8 43 
CM8 H011 1H01 H 0 0 N N N 29.403 -4.788 33.792 29.403 -4.788 33.792 H011 CM8 44 
CM8 H012 2H01 H 0 0 N N N 29.433 -2.990 33.458 29.433 -2.990 33.458 H012 CM8 45 
CM8 H021 1H02 H 0 0 N N N 27.244 -3.735 35.201 27.244 -3.736 35.201 H021 CM8 46 
CM8 H022 2H02 H 0 0 N N N 27.245 -2.838 33.645 27.245 -2.838 33.645 H022 CM8 47 
CM8 H023 3H02 H 0 0 N N N 27.193 -4.633 33.646 27.193 -4.634 33.646 H023 CM8 48 
CM8 H03  H03  H 0 1 N N N 29.008 -3.840 36.087 29.007 -3.840 36.087 H03  CM8 49 
CM8 H061 1H06 H 0 0 N N N 34.102 -1.599 41.019 34.102 -1.599 41.019 H061 CM8 50 
CM8 H062 2H06 H 0 0 N N N 34.490 -3.136 40.141 34.490 -3.136 40.141 H062 CM8 51 
CM8 H071 1H07 H 0 0 N N N 32.115 -3.475 39.558 32.115 -3.475 39.558 H071 CM8 52 
CM8 H072 2H07 H 0 0 N N N 32.179 -3.165 41.301 32.179 -3.165 41.301 H072 CM8 53 
CM8 H311 1H31 H 0 0 N N N 35.121 -1.152 38.768 35.121 -1.152 38.768 H311 CM8 54 
CM8 H312 2H31 H 0 0 N N N 33.734 -2.088 38.004 33.734 -2.088 38.004 H312 CM8 55 
CM8 H121 1H12 H 0 0 N N N 33.423 0.380  37.763 33.423 0.380  37.763 H121 CM8 56 
CM8 H122 2H12 H 0 0 N N N 33.466 0.551  39.554 33.466 0.551  39.554 H122 CM8 57 
CM8 H14  H14  H 0 1 N N N 31.303 1.364  36.960 31.302 1.364  36.959 H14  CM8 58 
CM8 H18  H18  H 0 1 N N N 30.867 -2.892 37.784 30.867 -2.892 37.785 H18  CM8 59 
CM8 H16  H16  H 0 1 N N N 29.428 -1.187 33.978 29.428 -1.187 33.978 H16  CM8 60 
CM8 H21  H21  H 0 1 N N N 28.180 0.804  34.004 28.180 0.804  34.004 H21  CM8 61 
CM8 H22  H22  H 0 1 N N N 29.652 2.871  32.349 29.652 2.871  32.349 H22  CM8 62 
CM8 H231 1H23 H 0 0 N N N 27.014 1.418  31.766 27.014 1.418  31.766 H231 CM8 63 
CM8 H232 2H23 H 0 0 N N N 28.139 2.251  30.603 28.139 2.251  30.603 H232 CM8 64 
CM8 H30  H30  H 0 1 N N N 26.859 3.059  33.640 26.859 3.059  33.640 H30  CM8 65 
CM8 H25  H25  H 0 1 N N N 30.823 1.124  31.208 30.823 1.124  31.208 H25  CM8 66 
CM8 H29  H29  H 0 1 N N N 26.878 -0.854 31.150 26.878 -0.854 31.150 H29  CM8 67 
CM8 H26  H26  H 0 1 N N N 31.972 -1.096 30.797 31.972 -1.096 30.797 H26  CM8 68 
CM8 H27  H27  H 0 1 N N N 30.541 -3.166 30.497 30.541 -3.166 30.497 H27  CM8 69 
CM8 H28  H28  H 0 1 N N N 28.055 -3.070 30.716 28.055 -3.070 30.716 H28  CM8 70 
CM8 H31  H31  H 0 1 N N N 27.331 5.279  32.364 27.331 5.279  32.364 H31  CM8 71 
CM8 H321 1H32 H 0 0 N N N 28.785 3.866  35.074 28.785 3.866  35.074 H321 CM8 72 
CM8 H322 2H32 H 0 0 N N N 29.453 4.791  33.707 29.453 4.791  33.707 H322 CM8 73 
CM8 H33  H33  H 0 1 N N N 27.209 5.928  33.687 27.209 5.928  33.687 H33  CM8 74 
CM8 H341 1H34 H 0 0 N N N 27.724 7.446  35.496 27.724 7.446  35.496 H341 CM8 75 
CM8 H342 2H34 H 0 0 N N N 28.979 6.241  36.000 28.979 6.241  36.000 H342 CM8 76 
CM8 H36  H36  H 0 1 N N N 31.142 6.968  35.482 31.142 6.968  35.482 H36  CM8 77 
CM8 H40  H40  H 0 1 N N N 27.963 7.752  32.587 27.963 7.752  32.587 H40  CM8 78 
CM8 H37  H37  H 0 1 N N N 32.837 7.982  33.916 32.837 7.982  33.916 H37  CM8 79 
CM8 H38  H38  H 0 1 N N N 32.105 8.881  31.672 32.105 8.880  31.671 H38  CM8 80 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CM8 C01 C02  SING N N 1  
CM8 C01 N03  SING N N 2  
CM8 C06 C07  SING N N 3  
CM8 C06 C31  SING N N 4  
CM8 C07 S08  SING N N 5  
CM8 S08 O09  DOUB N N 6  
CM8 S08 O10  DOUB N N 7  
CM8 S08 N11  SING N N 8  
CM8 N11 C12  SING N N 9  
CM8 N11 C13  SING N N 10 
CM8 C12 C31  SING N N 11 
CM8 C13 C14  SING N N 12 
CM8 C13 C18  DOUB N N 13 
CM8 C14 C15  DOUB N N 14 
CM8 C15 C16  SING N N 15 
CM8 C15 C19  SING N N 16 
CM8 C16 C17  DOUB N N 17 
CM8 C17 C18  SING N N 18 
CM8 C17 N03  SING N N 19 
CM8 C19 O20  DOUB N N 20 
CM8 C19 N21  SING N N 21 
CM8 N21 C22  SING N N 22 
CM8 C22 C23  SING Y N 23 
CM8 C22 C30  SING Y N 24 
CM8 C23 C24  SING Y N 25 
CM8 C24 C25  DOUB N N 26 
CM8 C24 C29  SING Y N 27 
CM8 C25 C26  SING N N 28 
CM8 C26 C27  DOUB Y N 29 
CM8 C27 C28  SING N N 30 
CM8 C28 C29  DOUB Y N 31 
CM8 C30 O31  SING N N 32 
CM8 C30 C32  SING N N 33 
CM8 C32 N33  SING N N 34 
CM8 N33 C34  SING N N 35 
CM8 C34 C35  SING N N 36 
CM8 C35 C36  SING N N 37 
CM8 C35 C40  DOUB N N 38 
CM8 C36 C37  DOUB N N 39 
CM8 C37 C38  SING N N 40 
CM8 C38 C39  DOUB N N 41 
CM8 C39 C40  SING N N 42 
CM8 C39 C41  SING N N 43 
CM8 C41 F42  SING Y N 44 
CM8 C41 F43  SING Y N 45 
CM8 C41 F44  SING N N 46 
CM8 C01 H011 SING Y N 47 
CM8 C01 H012 SING N N 48 
CM8 C02 H021 SING Y N 49 
CM8 C02 H022 SING N N 50 
CM8 C02 H023 SING Y N 51 
CM8 N03 H03  SING N N 52 
CM8 C06 H061 SING Y N 53 
CM8 C06 H062 SING N N 54 
CM8 C07 H071 SING N N 55 
CM8 C07 H072 SING N N 56 
CM8 C31 H311 SING N N 57 
CM8 C31 H312 SING N N 58 
CM8 C12 H121 SING N N 59 
CM8 C12 H122 SING N N 60 
CM8 C14 H14  SING N N 61 
CM8 C18 H18  SING N N 62 
CM8 C16 H16  SING N N 63 
CM8 N21 H21  SING N N 64 
CM8 C22 H22  SING N N 65 
CM8 C23 H231 SING N N 66 
CM8 C23 H232 SING Y N 67 
CM8 C30 H30  SING Y N 68 
CM8 C25 H25  SING Y N 69 
CM8 C29 H29  SING N N 70 
CM8 C26 H26  SING Y N 71 
CM8 C27 H27  SING N N 72 
CM8 C28 H28  SING Y N 73 
CM8 O31 H31  SING N N 74 
CM8 C32 H321 SING Y N 75 
CM8 C32 H322 SING N N 76 
CM8 N33 H33  SING N N 77 
CM8 C34 H341 SING N N 78 
CM8 C34 H342 SING N N 79 
CM8 C36 H36  SING N N 80 
CM8 C40 H40  SING N N 81 
CM8 C37 H37  SING N N 82 
CM8 C38 H38  SING N N 83 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CM8 SMILES           ACDLabs              10.04 O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(F)(F)F)cc(NCC)c3)CCCC4 
CM8 InChI            InChI                1.02b 
InChI=1/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1/f/h37H 
CM8 InChIKey         InChI                1.02b GPMRAYXRPZKTFK-PYAHHAFYDO 
CM8 SMILES_CANONICAL CACTVS               3.341 CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(=O)=O 
CM8 SMILES           CACTVS               3.341 CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(=O)=O 
CM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1cc(cc(c1)[N@@]2CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O 
CM8 SMILES           "OpenEye OEToolkits" 1.5.0 CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(F)(F)F)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CM8 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide            
CM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(2S)-1,1-dioxo-1,2-thiazinan-2-yl]-5-ethylamino-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide 
# 
