data_CM6
# 
_chem_comp.id                                    CM6 
_chem_comp.name                                  (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        425.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CM6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
CM6 O1  O1  O 0 1 N N N -16.521 -2.982 69.909 2.605  -1.173 1.037  O1  CM6 1  
CM6 C1  C1  C 0 1 N N N -15.992 -2.058 69.300 2.266  -0.582 0.033  C1  CM6 2  
CM6 N1  N1  N 0 1 N N N -15.716 -2.100 67.998 3.186  0.057  -0.716 N1  CM6 3  
CM6 C2  C2  C 0 1 Y N N -16.010 -3.127 67.162 4.509  0.135  -0.279 C2  CM6 4  
CM6 C3  C3  C 0 1 Y N N -15.608 -2.999 65.828 5.563  0.157  -1.192 C3  CM6 5  
CM6 C4  C4  C 0 1 Y N N -15.903 -4.004 64.974 6.857  0.235  -0.720 C4  CM6 6  
CM6 N2  N2  N 0 1 Y N N -16.566 -5.070 65.431 7.102  0.289  0.576  N2  CM6 7  
CM6 C5  C5  C 0 1 Y N N -16.972 -5.238 66.701 6.132  0.272  1.471  C5  CM6 8  
CM6 C6  C6  C 0 1 Y N N -16.708 -4.284 67.597 4.811  0.200  1.080  C6  CM6 9  
CM6 C7  C7  C 0 1 N N S -15.651 -0.816 70.006 0.817  -0.569 -0.380 C7  CM6 10 
CM6 N3  N3  N 0 1 N N N -16.712 -0.534 70.988 0.026  -1.335 0.588  N3  CM6 11 
CM6 S1  S1  S 0 1 N N N -18.209 0.039  70.458 -1.246 -2.260 0.070  S1  CM6 12 
CM6 O2  O2  O 0 1 N N N -18.952 0.284  71.641 -1.815 -2.825 1.243  O2  CM6 13 
CM6 O3  O3  O 0 1 N N N -17.868 1.087  69.545 -0.760 -2.996 -1.044 O3  CM6 14 
CM6 C8  C8  C 0 1 Y N N -19.088 -1.213 69.546 -2.466 -1.165 -0.574 C8  CM6 15 
CM6 C9  C9  C 0 1 Y N N -19.363 -1.038 68.195 -2.781 -1.201 -1.891 C9  CM6 16 
CM6 C10 C10 C 0 1 Y N N -20.052 -2.034 67.443 -3.742 -0.349 -2.436 C10 CM6 17 
CM6 C11 C11 C 0 1 Y N N -20.470 -3.214 68.024 -4.404 0.552  -1.672 C11 CM6 18 
CM6 C12 C12 C 0 1 Y N N -20.216 -3.463 69.426 -4.126 0.646  -0.283 C12 CM6 19 
CM6 N4  N4  N 0 1 Y N N -20.528 -4.522 70.172 -4.656 1.453  0.634  N4  CM6 20 
CM6 S2  S2  S 0 1 Y N N -19.991 -4.220 71.619 -3.955 1.095  1.990  S2  CM6 21 
CM6 N5  N5  N 0 1 Y N N -19.339 -2.798 71.484 -2.962 -0.050 1.594  N5  CM6 22 
CM6 C13 C13 C 0 1 Y N N -19.503 -2.430 70.213 -3.124 -0.249 0.288  C13 CM6 23 
CM6 C14 C14 C 0 1 Y N N -14.276 -0.979 70.602 0.319  0.852  -0.422 C14 CM6 24 
CM6 C15 C15 C 0 1 Y N N -13.230 -0.187 70.094 0.226  1.516  -1.631 C15 CM6 25 
CM6 C16 C16 C 0 1 Y N N -11.931 -0.323 70.618 -0.230 2.821  -1.670 C16 CM6 26 
CM6 C17 C17 C 0 1 Y N N -11.678 -1.250 71.646 -0.594 3.461  -0.500 C17 CM6 27 
CM6 C18 C18 C 0 1 Y N N -12.725 -2.048 72.155 -0.502 2.797  0.708  C18 CM6 28 
CM6 C19 C19 C 0 1 Y N N -14.022 -1.913 71.634 -0.050 1.491  0.747  C19 CM6 29 
CM6 H1  H1  H 0 1 N N N -15.253 -1.307 67.603 2.928  0.463  -1.558 H1  CM6 30 
CM6 H3  H3  H 0 1 N N N -15.077 -2.121 65.490 5.369  0.112  -2.253 H3  CM6 31 
CM6 H4  H4  H 0 1 N N N -15.607 -3.946 63.937 7.679  0.252  -1.419 H4  CM6 32 
CM6 H5  H5  H 0 1 N N N -17.504 -6.132 66.993 6.376  0.318  2.522  H5  CM6 33 
CM6 H6  H6  H 0 1 N N N -17.018 -4.390 68.626 4.022  0.187  1.817  H6  CM6 34 
CM6 H7  H7  H 0 1 N N N -15.605 0.058  69.340 0.717  -1.019 -1.368 H7  CM6 35 
CM6 HA  HA  H 0 1 N N N -16.894 -1.398 71.458 0.248  -1.299 1.531  HA  CM6 36 
CM6 H9  H9  H 0 1 N N N -19.048 -0.129 67.705 -2.275 -1.906 -2.535 H9  CM6 37 
CM6 H10 H10 H 0 1 N N N -20.251 -1.861 66.396 -3.963 -0.409 -3.491 H10 CM6 38 
CM6 H11 H11 H 0 1 N N N -20.988 -3.953 67.431 -5.143 1.200  -2.119 H11 CM6 39 
CM6 H15 H15 H 0 1 N N N -13.423 0.523  69.304 0.511  1.016  -2.545 H15 CM6 40 
CM6 H16 H16 H 0 1 N N N -11.127 0.285  70.230 -0.302 3.339  -2.615 H16 CM6 41 
CM6 H17 H17 H 0 1 N N N -10.680 -1.351 72.047 -0.950 4.480  -0.531 H17 CM6 42 
CM6 H18 H18 H 0 1 N N N -12.529 -2.760 72.943 -0.786 3.297  1.622  H18 CM6 43 
CM6 H19 H19 H 0 1 N N N -14.826 -2.522 72.021 0.022  0.972  1.691  H19 CM6 44 
# 
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 
CM6 O1  C1  DOUB N N 1  
CM6 C1  N1  SING N N 2  
CM6 C1  C7  SING N N 3  
CM6 N1  C2  SING N N 4  
CM6 N1  H1  SING N N 5  
CM6 C2  C3  DOUB Y N 6  
CM6 C2  C6  SING Y N 7  
CM6 C3  C4  SING Y N 8  
CM6 C3  H3  SING N N 9  
CM6 C4  N2  DOUB Y N 10 
CM6 C4  H4  SING N N 11 
CM6 N2  C5  SING Y N 12 
CM6 C5  C6  DOUB Y N 13 
CM6 C5  H5  SING N N 14 
CM6 C6  H6  SING N N 15 
CM6 C7  N3  SING N N 16 
CM6 C7  C14 SING N N 17 
CM6 C7  H7  SING N N 18 
CM6 N3  S1  SING N N 19 
CM6 N3  HA  SING N N 20 
CM6 S1  O2  DOUB N N 21 
CM6 S1  O3  DOUB N N 22 
CM6 S1  C8  SING N N 23 
CM6 C8  C9  DOUB Y N 24 
CM6 C8  C13 SING Y N 25 
CM6 C9  C10 SING Y N 26 
CM6 C9  H9  SING N N 27 
CM6 C10 C11 DOUB Y N 28 
CM6 C10 H10 SING N N 29 
CM6 C11 C12 SING Y N 30 
CM6 C11 H11 SING N N 31 
CM6 C12 N4  DOUB Y N 32 
CM6 C12 C13 SING Y N 33 
CM6 N4  S2  SING Y N 34 
CM6 S2  N5  SING Y N 35 
CM6 N5  C13 DOUB Y N 36 
CM6 C14 C15 DOUB Y N 37 
CM6 C14 C19 SING Y N 38 
CM6 C15 C16 SING Y N 39 
CM6 C15 H15 SING N N 40 
CM6 C16 C17 DOUB Y N 41 
CM6 C16 H16 SING N N 42 
CM6 C17 C18 SING Y N 43 
CM6 C17 H17 SING N N 44 
CM6 C18 C19 DOUB Y N 45 
CM6 C18 H18 SING N N 46 
CM6 C19 H19 SING N N 47 
# 
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 
CM6 SMILES           ACDLabs              10.04 O=C(Nc1ccncc1)C(c2ccccc2)NS(=O)(=O)c3cccc4nsnc34                                                                                                            
CM6 InChI            InChI                1.02b InChI=1/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1/f/h21H 
CM6 InChIKey         InChI                1.02b ADRNPUSZBRQDBG-PHMBMTPDDZ                                                                                                                                   
CM6 SMILES_CANONICAL CACTVS               3.341 O=C(Nc1ccncc1)[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4                                                                                                     
CM6 SMILES           CACTVS               3.341 O=C(Nc1ccncc1)[CH](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4                                                                                                       
CM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4                                                                                                     
CM6 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4                                                                                                          
# 
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 
CM6 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylethanamide 
CM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenyl-N-pyridin-4-yl-ethanamide  
# 
