data_CM7
# 
_chem_comp.id                                    CM7 
_chem_comp.name                                  "N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C32 H35 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                        628.705 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CM7 
_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        2VNN 
_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 
CM7 C01  C01  C 0 1 N N N 28.029 -3.713 34.022 28.029 -3.713 34.022 C01  CM7 1  
CM7 C02  C02  C 0 1 N N N 29.517 -4.101 34.084 29.517 -4.101 34.084 C02  CM7 2  
CM7 C03  C03  C 0 1 Y N N 30.188 -3.472 35.327 30.188 -3.472 35.327 C03  CM7 3  
CM7 C04  C04  C 0 1 Y N N 30.703 -4.196 36.476 30.703 -4.196 36.476 C04  CM7 4  
CM7 N05  N05  N 0 1 Y N N 31.179 -3.210 37.348 31.179 -3.210 37.348 N05  CM7 5  
CM7 C06  C06  C 0 1 N N N 31.834 -3.752 38.596 31.834 -3.752 38.596 C06  CM7 6  
CM7 C07  C07  C 0 1 N N N 31.867 -3.021 39.948 31.867 -3.021 39.948 C07  CM7 7  
CM7 S08  S08  S 0 1 N N N 31.438 -1.232 39.779 31.438 -1.232 39.779 S08  CM7 8  
CM7 O09  O09  O 0 1 N N N 31.870 -0.515 41.008 31.870 -0.515 41.008 O09  CM7 9  
CM7 O10  O10  O 0 1 N N N 29.997 -1.253 39.678 29.997 -1.253 39.678 O10  CM7 10 
CM7 N11  N11  N 0 1 N N N 32.054 -0.468 38.571 32.054 -0.468 38.571 N11  CM7 11 
CM7 C12  C12  C 0 1 N N N 33.464 -0.032 38.578 33.464 -0.032 38.578 C12  CM7 12 
CM7 C13  C13  C 0 1 Y N N 31.446 -0.526 37.234 31.446 -0.526 37.234 C13  CM7 13 
CM7 C14  C14  C 0 1 Y N N 31.140 0.618  36.438 31.140 0.618  36.438 C14  CM7 14 
CM7 C15  C15  C 0 1 Y N N 30.506 0.427  35.195 30.506 0.427  35.195 C15  CM7 15 
CM7 C16  C16  C 0 1 Y N N 30.107 -0.892 34.676 30.107 -0.892 34.676 C16  CM7 16 
CM7 C17  C17  C 0 1 Y N N 30.409 -2.059 35.523 30.409 -2.059 35.523 C17  CM7 17 
CM7 C18  C18  C 0 1 Y N N 31.059 -1.873 36.773 31.059 -1.873 36.773 C18  CM7 18 
CM7 C19  C19  C 0 1 N N N 30.272 1.693  34.430 30.272 1.693  34.430 C19  CM7 19 
CM7 O20  O20  O 0 1 N N N 31.198 2.444  34.244 31.198 2.444  34.244 O20  CM7 20 
CM7 N21  N21  N 0 1 N N N 29.083 1.702  33.642 29.083 1.702  33.642 N21  CM7 21 
CM7 C22  C22  C 0 1 N N S 28.893 2.629  32.537 28.893 2.629  32.537 C22  CM7 22 
CM7 C23  C23  C 0 1 N N N 28.185 1.793  31.429 28.185 1.793  31.429 C23  CM7 23 
CM7 C24  C24  C 0 1 Y N N 28.913 0.447  31.166 28.913 0.447  31.166 C24  CM7 24 
CM7 C25  C25  C 0 1 Y N N 30.365 0.381  31.030 30.365 0.381  31.030 C25  CM7 25 
CM7 C26  C26  C 0 1 Y N N 30.994 -0.890 30.782 30.994 -0.890 30.782 C26  CM7 26 
CM7 C27  C27  C 0 1 Y N N 30.157 -2.092 30.666 30.157 -2.092 30.666 C27  CM7 27 
CM7 C28  C28  C 0 1 Y N N 28.719 -2.033 30.799 28.719 -2.033 30.799 C28  CM7 28 
CM7 C29  C29  C 0 1 Y N N 28.088 -0.755 31.042 28.088 -0.755 31.042 C29  CM7 29 
CM7 C30  C30  C 0 1 N N R 27.981 3.761  33.052 27.981 3.761  33.052 C30  CM7 30 
CM7 O31  O31  O 0 1 N N N 27.643 4.605  31.933 27.643 4.605  31.933 O31  CM7 31 
CM7 C32  C32  C 0 1 N N N 28.737 4.658  34.076 28.737 4.658  34.076 C32  CM7 32 
CM7 N33  N33  N 0 1 N N N 27.831 5.788  34.449 27.831 5.788  34.449 N33  CM7 33 
CM7 C34  C34  C 0 1 N N N 28.555 6.954  35.021 28.555 6.954  35.021 C34  CM7 34 
CM7 C35  C35  C 0 1 Y N N 29.634 7.507  34.057 29.634 7.507  34.057 C35  CM7 35 
CM7 C36  C36  C 0 1 Y N N 31.042 7.493  34.438 31.042 7.493  34.438 C36  CM7 36 
CM7 C37  C37  C 0 1 Y N N 32.043 8.017  33.525 32.043 8.017  33.525 C37  CM7 37 
CM7 C38  C38  C 0 1 Y N N 31.645 8.572  32.239 31.645 8.572  32.239 C38  CM7 38 
CM7 C39  C39  C 0 1 Y N N 30.248 8.569  31.865 30.248 8.569  31.865 C39  CM7 39 
CM7 C40  C40  C 0 1 Y N N 29.239 8.048  32.767 29.239 8.048  32.767 C40  CM7 40 
CM7 C41  C41  C 0 1 N N N 29.793 9.130  30.518 29.793 9.130  30.518 C41  CM7 41 
CM7 F42  F42  F 0 1 N N N 28.777 10.005 30.668 28.777 10.005 30.668 F42  CM7 42 
CM7 F43  F43  F 0 1 N N N 29.342 8.114  29.759 29.342 8.114  29.759 F43  CM7 43 
CM7 F44  F44  F 0 1 N N N 30.814 9.748  29.891 30.814 9.748  29.891 F44  CM7 44 
CM7 H011 1H01 H 0 0 N N N 27.631 -3.620 35.043 27.631 -3.620 35.043 H011 CM7 45 
CM7 H012 2H01 H 0 0 N N N 27.922 -2.751 33.499 27.923 -2.751 33.499 H012 CM7 46 
CM7 H013 3H01 H 0 0 N N N 27.470 -4.490 33.480 27.470 -4.490 33.480 H013 CM7 47 
CM7 H021 1H02 H 0 0 N N N 29.602 -5.196 34.143 29.602 -5.196 34.143 H021 CM7 48 
CM7 H022 2H02 H 0 0 N N N 30.021 -3.729 33.180 30.021 -3.729 33.180 H022 CM7 49 
CM7 H04  H04  H 0 1 N N N 30.716 -5.266 36.625 30.716 -5.266 36.625 H04  CM7 50 
CM7 H061 1H06 H 0 0 N N N 31.308 -4.696 38.801 31.308 -4.696 38.801 H061 CM7 51 
CM7 H062 2H06 H 0 0 N N N 32.896 -3.723 38.311 32.896 -3.723 38.311 H062 CM7 52 
CM7 H071 1H07 H 0 0 N N N 31.138 -3.495 40.622 31.138 -3.495 40.622 H071 CM7 53 
CM7 H072 2H07 H 0 0 N N N 32.889 -3.090 40.348 32.889 -3.090 40.348 H072 CM7 54 
CM7 H121 1H12 H 0 0 N N N 33.820 0.076  37.543 33.820 0.076  37.543 H121 CM7 55 
CM7 H122 2H12 H 0 0 N N N 33.546 0.934  39.097 33.546 0.934  39.097 H122 CM7 56 
CM7 H123 3H12 H 0 0 N N N 34.077 -0.782 39.099 34.077 -0.782 39.099 H123 CM7 57 
CM7 H14  H14  H 0 1 N N N 31.390 1.611  36.782 31.390 1.611  36.782 H14  CM7 58 
CM7 H16  H16  H 0 1 N N N 29.616 -0.999 33.720 29.616 -0.999 33.720 H16  CM7 59 
CM7 H21  H21  H 0 1 N N N 28.356 1.050  33.856 28.356 1.050  33.856 H21  CM7 60 
CM7 H22  H22  H 0 1 N N N 29.821 3.075  32.149 29.821 3.075  32.149 H22  CM7 61 
CM7 H231 1H23 H 0 0 N N N 27.156 1.579  31.753 27.156 1.579  31.753 H231 CM7 62 
CM7 H232 2H23 H 0 0 N N N 28.199 2.378  30.497 28.199 2.378  30.497 H232 CM7 63 
CM7 H30  H30  H 0 1 N N N 27.096 3.312  33.527 27.096 3.312  33.527 H30  CM7 64 
CM7 H25  H25  H 0 1 N N N 30.962 1.277  31.115 30.962 1.277  31.115 H25  CM7 65 
CM7 H29  H29  H 0 1 N N N 27.014 -0.688 31.131 27.014 -0.688 31.132 H29  CM7 66 
CM7 H26  H26  H 0 1 N N N 32.067 -0.959 30.683 32.067 -0.959 30.683 H26  CM7 67 
CM7 H27  H27  H 0 1 N N N 30.629 -3.045 30.476 30.629 -3.045 30.476 H27  CM7 68 
CM7 H28  H28  H 0 1 N N N 28.124 -2.931 30.718 28.124 -2.931 30.718 H28  CM7 69 
CM7 H31  H31  H 0 1 N N N 27.569 5.506  32.226 27.569 5.506  32.226 H31  CM7 70 
CM7 H321 1H32 H 0 0 N N N 28.997 4.072  34.970 28.997 4.073  34.970 H321 CM7 71 
CM7 H322 2H32 H 0 0 N N N 29.669 5.042  33.635 29.669 5.043  33.635 H322 CM7 72 
CM7 H33  H33  H 0 1 N N N 27.352 6.090  33.625 27.352 6.090  33.625 H33  CM7 73 
CM7 H341 1H34 H 0 0 N N N 27.826 7.752  35.225 27.826 7.752  35.225 H341 CM7 74 
CM7 H342 2H34 H 0 0 N N N 29.061 6.620  35.939 29.061 6.620  35.939 H342 CM7 75 
CM7 H36  H36  H 0 1 N N N 31.340 7.094  35.397 31.340 7.094  35.396 H36  CM7 76 
CM7 H40  H40  H 0 1 N N N 28.198 8.062  32.481 28.198 8.062  32.481 H40  CM7 77 
CM7 H37  H37  H 0 1 N N N 33.087 7.995  33.801 33.087 7.995  33.801 H37  CM7 78 
CM7 H38  H38  H 0 1 N N N 32.387 8.982  31.570 32.387 8.983  31.570 H38  CM7 79 
# 
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 
CM7 C01 C02  SING N N 1  
CM7 C02 C03  SING N N 2  
CM7 C03 C04  DOUB N N 3  
CM7 C03 C17  SING N N 4  
CM7 C04 N05  SING N N 5  
CM7 N05 C06  SING N N 6  
CM7 N05 C18  SING N N 7  
CM7 C06 C07  SING Y N 8  
CM7 C07 S08  SING Y N 9  
CM7 S08 O09  DOUB Y N 10 
CM7 S08 O10  DOUB N N 11 
CM7 S08 N11  SING N N 12 
CM7 N11 C12  SING Y N 13 
CM7 N11 C13  SING N N 14 
CM7 C13 C14  SING N N 15 
CM7 C13 C18  DOUB N N 16 
CM7 C14 C15  DOUB N N 17 
CM7 C15 C16  SING N N 18 
CM7 C15 C19  SING N N 19 
CM7 C16 C17  DOUB N N 20 
CM7 C17 C18  SING N N 21 
CM7 C19 O20  DOUB N N 22 
CM7 C19 N21  SING N N 23 
CM7 N21 C22  SING N N 24 
CM7 C22 C23  SING N N 25 
CM7 C22 C30  SING N N 26 
CM7 C23 C24  SING N N 27 
CM7 C24 C25  SING Y N 28 
CM7 C24 C29  DOUB Y N 29 
CM7 C25 C26  DOUB Y N 30 
CM7 C26 C27  SING N N 31 
CM7 C27 C28  DOUB Y N 32 
CM7 C28 C29  SING N N 33 
CM7 C30 O31  SING Y N 34 
CM7 C30 C32  SING N N 35 
CM7 C32 N33  SING Y N 36 
CM7 N33 C34  SING N N 37 
CM7 C34 C35  SING N N 38 
CM7 C35 C36  SING N N 39 
CM7 C35 C40  DOUB N N 40 
CM7 C36 C37  DOUB N N 41 
CM7 C37 C38  SING N N 42 
CM7 C38 C39  DOUB N N 43 
CM7 C39 C40  SING N N 44 
CM7 C39 C41  SING N N 45 
CM7 C41 F42  SING N N 46 
CM7 C41 F43  SING Y N 47 
CM7 C41 F44  SING Y N 48 
CM7 C01 H011 SING Y N 49 
CM7 C01 H012 SING N N 50 
CM7 C01 H013 SING Y N 51 
CM7 C02 H021 SING N N 52 
CM7 C02 H022 SING Y N 53 
CM7 C04 H04  SING N N 54 
CM7 C06 H061 SING Y N 55 
CM7 C06 H062 SING N N 56 
CM7 C07 H071 SING N N 57 
CM7 C07 H072 SING N N 58 
CM7 C12 H121 SING N N 59 
CM7 C12 H122 SING N N 60 
CM7 C12 H123 SING N N 61 
CM7 C14 H14  SING N N 62 
CM7 C16 H16  SING N N 63 
CM7 N21 H21  SING N N 64 
CM7 C22 H22  SING N N 65 
CM7 C23 H231 SING N N 66 
CM7 C23 H232 SING N N 67 
CM7 C30 H30  SING N N 68 
CM7 C25 H25  SING N N 69 
CM7 C29 H29  SING Y N 70 
CM7 C26 H26  SING Y N 71 
CM7 C27 H27  SING Y N 72 
CM7 C28 H28  SING N N 73 
CM7 O31 H31  SING Y N 74 
CM7 C32 H321 SING N N 75 
CM7 C32 H322 SING Y N 76 
CM7 N33 H33  SING N N 77 
CM7 C34 H341 SING Y N 78 
CM7 C34 H342 SING N N 79 
CM7 C36 H36  SING N N 80 
CM7 C40 H40  SING N N 81 
CM7 C37 H37  SING N N 82 
CM7 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 
CM7 SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc4c2n(cc(c2c3)CC)CCS(=O)(=O)N4C)Cc5ccccc5 
CM7 InChI            InChI                1.02b 
InChI=1/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1/f/h37H 
CM7 InChIKey         InChI                1.02b MSHYGGHZTGSTOG-GCHJRKMODA 
CM7 SMILES_CANONICAL CACTVS               3.341 CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F 
CM7 SMILES           CACTVS               3.341 CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(c5)C(F)(F)F 
CM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1cn2c3c1cc(cc3[N@@](S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O 
CM7 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1cn2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)C(F)(F)F)O 
# 
_pdbx_chem_comp_identifier.comp_id           CM7 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide" 
# 
