data_CP9
# 
_chem_comp.id                                    CP9 
_chem_comp.name                                  3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CP-94,707 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-29 
_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                        372.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CP9 
_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        1TV6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
CP9 S1   S1   S 0 1 Y N N 146.445 -23.010 76.492 -0.963 -1.541 -4.600 S1   CP9 1  
CP9 C2   C2   C 0 1 Y N N 145.290 -24.208 77.079 -1.850 -0.624 -3.350 C2   CP9 2  
CP9 N3   N3   N 0 1 Y N N 144.018 -23.910 76.588 -1.010 0.395  -3.087 N3   CP9 3  
CP9 C4   C4   C 0 1 Y N N 143.948 -22.763 75.777 0.197  0.507  -3.755 C4   CP9 4  
CP9 C5   C5   C 0 1 Y N N 145.199 -22.143 75.608 0.473  -0.501 -4.690 C5   CP9 5  
CP9 C6   C6   C 0 1 Y N N 145.334 -20.972 74.822 1.632  -0.530 -5.428 C6   CP9 6  
CP9 C7   C7   C 0 1 Y N N 144.186 -20.447 74.195 2.580  0.462  -5.252 C7   CP9 7  
CP9 C8   C8   C 0 1 Y N N 142.928 -21.079 74.360 2.338  1.469  -4.333 C8   CP9 8  
CP9 C9   C9   C 0 1 Y N N 142.789 -22.235 75.140 1.179  1.498  -3.595 C9   CP9 9  
CP9 C10  C10  C 0 1 N N N 142.856 -24.756 76.941 -1.382 1.401  -2.089 C10  CP9 10 
CP9 C11  C11  C 0 1 Y N N 142.526 -25.939 76.054 -0.884 0.971  -0.733 C11  CP9 11 
CP9 C12  C12  C 0 1 Y N N 142.955 -27.235 76.312 0.376  1.350  -0.309 C12  CP9 12 
CP9 C13  C13  C 0 1 Y N N 142.608 -28.311 75.463 0.835  0.958  0.932  C13  CP9 13 
CP9 C14  C14  C 0 1 Y N N 141.802 -28.097 74.304 0.030  0.181  1.755  C14  CP9 14 
CP9 C15  C15  C 0 1 Y N N 141.368 -26.773 74.046 -1.232 -0.202 1.324  C15  CP9 15 
CP9 C16  C16  C 0 1 Y N N 141.727 -25.720 74.912 -1.687 0.197  0.083  C16  CP9 16 
CP9 N17  N17  N 0 1 Y N N 141.412 -29.237 73.377 0.493  -0.218 3.016  N17  CP9 17 
CP9 C18  C18  C 0 1 Y N N 140.624 -29.231 72.161 1.599  -0.976 3.268  C18  CP9 18 
CP9 N19  N19  N 0 1 Y N N 140.501 -30.424 71.623 1.737  -1.152 4.550  N19  CP9 19 
CP9 C20  C20  C 0 1 Y N N 141.194 -31.290 72.443 0.729  -0.526 5.208  C20  CP9 20 
CP9 C21  C21  C 0 1 Y N N 141.784 -30.612 73.552 -0.084 0.077  4.229  C21  CP9 21 
CP9 C22  C22  C 0 1 Y N N 142.543 -31.329 74.523 -1.202 0.792  4.642  C22  CP9 22 
CP9 C23  C23  C 0 1 Y N N 142.668 -32.712 74.296 -1.473 0.882  5.991  C23  CP9 23 
CP9 N24  N24  N 0 1 Y N N 142.120 -33.382 73.242 -0.691 0.304  6.887  N24  CP9 24 
CP9 C25  C25  C 0 1 Y N N 141.396 -32.677 72.331 0.379  -0.383 6.550  C25  CP9 25 
CP9 C26  C26  C 0 1 N N N 139.998 -28.033 71.529 2.529  -1.523 2.216  C26  CP9 26 
CP9 O27  O27  O 0 1 N N N 145.590 -25.150 77.804 -2.938 -0.862 -2.860 O27  CP9 27 
CP9 H6   H6   H 0 1 N N N 146.313 -20.479 74.701 1.802  -1.324 -6.140 H6   CP9 28 
CP9 H7   H7   H 0 1 N N N 144.272 -19.540 73.574 3.495  0.452  -5.825 H7   CP9 29 
CP9 H8   H8   H 0 1 N N N 142.034 -20.660 73.869 3.075  2.246  -4.192 H8   CP9 30 
CP9 H9   H9   H 0 1 N N N 141.801 -22.713 75.249 1.020  2.296  -2.885 H9   CP9 31 
CP9 H101 1H10 H 0 0 N N N 141.952 -24.109 77.033 -2.467 1.502  -2.062 H101 CP9 32 
CP9 H102 2H10 H 0 0 N N N 142.973 -25.112 77.991 -0.933 2.359  -2.354 H102 CP9 33 
CP9 H12  H12  H 0 1 N N N 143.580 -27.412 77.204 1.001  1.954  -0.949 H12  CP9 34 
CP9 H13  H13  H 0 1 N N N 142.969 -29.324 75.707 1.819  1.255  1.264  H13  CP9 35 
CP9 H15  H15  H 0 1 N N N 140.744 -26.560 73.162 -1.860 -0.806 1.961  H15  CP9 36 
CP9 H16  H16  H 0 1 N N N 141.374 -24.699 74.690 -2.671 -0.097 -0.251 H16  CP9 37 
CP9 H22  H22  H 0 1 N N N 143.006 -30.843 75.398 -1.848 1.268  3.919  H22  CP9 38 
CP9 H23  H23  H 0 1 N N N 143.247 -33.325 75.007 -2.340 1.435  6.322  H23  CP9 39 
CP9 H25  H25  H 0 1 N N N 140.965 -33.240 71.486 0.989  -0.839 7.316  H25  CP9 40 
CP9 H261 1H26 H 0 0 N N N 140.818 -27.292 71.377 2.186  -2.510 1.906  H261 CP9 41 
CP9 H262 2H26 H 0 0 N N N 139.392 -28.028 70.593 2.538  -0.854 1.355  H262 CP9 42 
CP9 H263 3H26 H 0 0 N N N 139.368 -27.555 72.315 3.536  -1.601 2.626  H263 CP9 43 
# 
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 
CP9 S1  C2   SING Y N 1  
CP9 S1  C5   SING Y N 2  
CP9 C2  N3   SING Y N 3  
CP9 C2  O27  DOUB N N 4  
CP9 N3  C4   SING Y N 5  
CP9 N3  C10  SING N N 6  
CP9 C4  C5   DOUB Y N 7  
CP9 C4  C9   SING Y N 8  
CP9 C5  C6   SING Y N 9  
CP9 C6  C7   DOUB Y N 10 
CP9 C6  H6   SING N N 11 
CP9 C7  C8   SING Y N 12 
CP9 C7  H7   SING N N 13 
CP9 C8  C9   DOUB Y N 14 
CP9 C8  H8   SING N N 15 
CP9 C9  H9   SING N N 16 
CP9 C10 C11  SING N N 17 
CP9 C10 H101 SING N N 18 
CP9 C10 H102 SING N N 19 
CP9 C11 C12  DOUB Y N 20 
CP9 C11 C16  SING Y N 21 
CP9 C12 C13  SING Y N 22 
CP9 C12 H12  SING N N 23 
CP9 C13 C14  DOUB Y N 24 
CP9 C13 H13  SING N N 25 
CP9 C14 C15  SING Y N 26 
CP9 C14 N17  SING N N 27 
CP9 C15 C16  DOUB Y N 28 
CP9 C15 H15  SING N N 29 
CP9 C16 H16  SING N N 30 
CP9 N17 C18  SING Y N 31 
CP9 N17 C21  SING Y N 32 
CP9 C18 N19  DOUB Y N 33 
CP9 C18 C26  SING N N 34 
CP9 N19 C20  SING Y N 35 
CP9 C20 C21  DOUB Y N 36 
CP9 C20 C25  SING Y N 37 
CP9 C21 C22  SING Y N 38 
CP9 C22 C23  DOUB Y N 39 
CP9 C22 H22  SING N N 40 
CP9 C23 N24  SING Y N 41 
CP9 C23 H23  SING N N 42 
CP9 N24 C25  DOUB Y N 43 
CP9 C25 H25  SING N N 44 
CP9 C26 H261 SING N N 45 
CP9 C26 H262 SING N N 46 
CP9 C26 H263 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 
CP9 SMILES           ACDLabs              10.04 O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5                                                                                   
CP9 InChI            InChI                1.02b InChI=1/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3 
CP9 InChIKey         InChI                1.02b WUOLYUKMMRCXGH-UHFFFAOYAF                                                                                                  
CP9 SMILES_CANONICAL CACTVS               3.341 Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3                                                                                 
CP9 SMILES           CACTVS               3.341 Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3                                                                                 
CP9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O                                                                                   
CP9 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=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 
CP9 "SYSTEMATIC NAME" ACDLabs              10.04 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one 
CP9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one 
# 
