data_S97
# 
_chem_comp.id                                    S97 
_chem_comp.name                                  "6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-23 
_chem_comp.pdbx_modified_date                    2015-01-09 
_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                        385.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S97 
_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        4D3O 
_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 
S97 C29  C29  C 0 1 N N N 2.785  19.787 23.360 -6.375 3.887  -1.504 C29  S97 1  
S97 C26  C26  C 0 1 Y N N 2.913  18.574 24.024 -6.112 2.569  -0.824 C26  S97 2  
S97 C27  C27  C 0 1 Y N N 3.654  17.522 23.486 -4.939 1.866  -1.068 C27  S97 3  
S97 C25  C25  C 0 1 Y N N 2.283  18.433 25.249 -7.030 2.034  0.062  C25  S97 4  
S97 C24  C24  C 0 1 Y N N 2.403  17.238 25.926 -6.751 0.815  0.671  C24  S97 5  
S97 N28  N28  N 0 1 N N N 1.790  17.125 27.110 -7.665 0.266  1.564  N28  S97 6  
S97 N23  N23  N 0 1 Y N N 3.129  16.228 25.396 -5.624 0.171  0.407  N23  S97 7  
S97 C22  C22  C 0 1 Y N N 3.767  16.330 24.205 -4.728 0.660  -0.429 C22  S97 8  
S97 C21  C21  C 0 1 N N N 4.484  15.236 23.669 -3.458 -0.108 -0.690 C21  S97 9  
S97 C20  C20  C 0 1 N N N 5.971  15.169 24.068 -2.752 -0.393 0.637  C20  S97 10 
S97 C16  C16  C 0 1 Y N N 6.657  14.048 23.518 -1.482 -1.160 0.376  C16  S97 11 
S97 C17  C17  C 0 1 Y N N 6.339  12.724 23.879 -0.297 -0.482 0.157  C17  S97 12 
S97 C15  C15  C 0 1 Y N N 7.697  14.258 22.606 -1.500 -2.542 0.361  C15  S97 13 
S97 C14  C14  C 0 1 Y N N 8.399  13.174 22.070 -0.335 -3.246 0.121  C14  S97 14 
S97 C18  C18  C 0 1 N N N 9.440  13.362 21.147 -0.355 -4.753 0.105  C18  S97 15 
S97 N19  N19  N 0 1 N N N 9.166  12.688 19.861 -0.630 -5.225 -1.259 N19  S97 16 
S97 C13  C13  C 0 1 Y N N 8.067  11.878 22.454 0.848  -2.569 -0.105 C13  S97 17 
S97 C12  C12  C 0 1 Y N N 7.051  11.624 23.378 0.868  -1.186 -0.083 C12  S97 18 
S97 C11  C11  C 0 1 N N N 6.715  10.275 23.706 2.159  -0.447 -0.322 C11  S97 19 
S97 C10  C10  C 0 1 N N N 7.427  9.380  22.681 2.872  -0.222 1.013  C10  S97 20 
S97 C07  C07  C 0 1 Y N N 7.201  7.998  22.605 4.164  0.517  0.774  C07  S97 21 
S97 N06  N06  N 0 1 Y N N 5.968  7.516  22.364 5.038  0.023  -0.077 N06  S97 22 
S97 C05  C05  C 0 1 Y N N 5.759  6.196  22.219 6.190  0.633  -0.324 C05  S97 23 
S97 N01  N01  N 0 1 Y N N 4.644  5.500  22.012 7.252  0.340  -1.145 N01  S97 24 
S97 C02  C02  C 0 1 Y N N 4.963  4.208  21.937 8.213  1.309  -1.033 C02  S97 25 
S97 C03  C03  C 0 1 Y N N 6.280  4.100  22.098 7.819  2.244  -0.155 C03  S97 26 
S97 C04  C04  C 0 1 Y N N 6.772  5.326  22.276 6.499  1.840  0.332  C04  S97 27 
S97 C09  C09  C 0 1 Y N N 8.015  5.750  22.481 5.585  2.382  1.240  C09  S97 28 
S97 C08  C08  C 0 1 Y N N 8.267  7.107  22.631 4.400  1.704  1.451  C08  S97 29 
S97 H291 H291 H 0 0 N N N 1.901  19.756 22.706 -6.896 3.713  -2.445 H291 S97 30 
S97 H292 H292 H 0 0 N N N 2.668  20.597 24.095 -6.991 4.512  -0.858 H292 S97 31 
S97 H293 H293 H 0 0 N N N 3.684  19.969 22.753 -5.428 4.390  -1.701 H293 S97 32 
S97 H27  H27  H 0 1 N N N 4.135  17.628 22.525 -4.201 2.257  -1.752 H27  S97 33 
S97 H25  H25  H 0 1 N N N 1.707  19.246 25.667 -7.949 2.557  0.279  H25  S97 34 
S97 H281 H281 H 0 0 N N N 1.964  16.217 27.491 -8.492 0.733  1.760  H281 S97 35 
S97 H282 H282 H 0 0 N N N 2.142  17.822 27.735 -7.475 -0.584 1.990  H282 S97 36 
S97 H211 H211 H 0 0 N N N 3.998  14.310 24.010 -3.698 -1.049 -1.184 H211 S97 37 
S97 H212 H212 H 0 0 N N N 4.428  15.297 22.572 -2.802 0.482  -1.331 H212 S97 38 
S97 H201 H201 H 0 0 N N N 6.467  16.087 23.718 -2.513 0.549  1.130  H201 S97 39 
S97 H202 H202 H 0 0 N N N 6.035  15.113 25.165 -3.408 -0.982 1.278  H202 S97 40 
S97 H17  H17  H 0 1 N N N 5.521  12.550 24.563 -0.282 0.598  0.173  H17  S97 41 
S97 H15  H15  H 0 1 N N N 7.959  15.264 22.314 -2.425 -3.072 0.536  H15  S97 42 
S97 H181 H181 H 0 0 N N N 9.563  14.440 20.964 0.613  -5.133 0.432  H181 S97 43 
S97 H182 H182 H 0 0 N N N 10.369 12.954 21.571 -1.133 -5.113 0.777  H182 S97 44 
S97 H13  H13  H 0 1 N N N 8.609  11.047 22.026 1.758  -3.119 -0.292 H13  S97 45 
S97 H191 H191 H 0 0 N N N 9.928  12.845 19.233 -0.649 -6.233 -1.296 H191 S97 46 
S97 H192 H192 H 0 0 N N N 9.059  11.706 20.016 -1.492 -4.834 -1.610 H192 S97 47 
S97 H111 H111 H 0 0 N N N 7.060  10.035 24.723 2.798  -1.036 -0.980 H111 S97 48 
S97 H112 H112 H 0 0 N N N 5.626  10.130 23.644 1.946  0.515  -0.787 H112 S97 49 
S97 H101 H101 H 0 0 N N N 7.173  9.787  21.691 2.234  0.366  1.671  H101 S97 50 
S97 H102 H102 H 0 0 N N N 8.505  9.504  22.863 3.085  -1.184 1.478  H102 S97 51 
S97 H08  H08  H 0 1 N N N 9.277  7.465  22.766 3.666  2.092  2.141  H08  S97 52 
S97 H01  H01  H 0 1 N N N 3.723  5.881  21.927 7.313  -0.439 -1.720 H01  S97 53 
S97 H02  H02  H 0 1 N N N 4.274  3.392  21.774 9.150  1.318  -1.570 H02  S97 54 
S97 H03  H03  H 0 1 N N N 6.849  3.182  22.086 8.370  3.126  0.137  H03  S97 55 
S97 H09  H09  H 0 1 N N N 8.827  5.040  22.531 5.797  3.306  1.757  H09  S97 56 
# 
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 
S97 C29 C26  SING N N 1  
S97 C26 C27  DOUB Y N 2  
S97 C26 C25  SING Y N 3  
S97 C27 C22  SING Y N 4  
S97 C25 C24  DOUB Y N 5  
S97 C24 N28  SING N N 6  
S97 C24 N23  SING Y N 7  
S97 N23 C22  DOUB Y N 8  
S97 C22 C21  SING N N 9  
S97 C21 C20  SING N N 10 
S97 C20 C16  SING N N 11 
S97 C16 C17  SING Y N 12 
S97 C16 C15  DOUB Y N 13 
S97 C17 C12  DOUB Y N 14 
S97 C15 C14  SING Y N 15 
S97 C14 C18  SING N N 16 
S97 C14 C13  DOUB Y N 17 
S97 C18 N19  SING N N 18 
S97 C13 C12  SING Y N 19 
S97 C12 C11  SING N N 20 
S97 C11 C10  SING N N 21 
S97 C10 C07  SING N N 22 
S97 C07 N06  DOUB Y N 23 
S97 C07 C08  SING Y N 24 
S97 N06 C05  SING Y N 25 
S97 C05 N01  SING Y N 26 
S97 C05 C04  DOUB Y N 27 
S97 N01 C02  SING Y N 28 
S97 C02 C03  DOUB Y N 29 
S97 C03 C04  SING Y N 30 
S97 C04 C09  SING Y N 31 
S97 C09 C08  DOUB Y N 32 
S97 C29 H291 SING N N 33 
S97 C29 H292 SING N N 34 
S97 C29 H293 SING N N 35 
S97 C27 H27  SING N N 36 
S97 C25 H25  SING N N 37 
S97 N28 H281 SING N N 38 
S97 N28 H282 SING N N 39 
S97 C21 H211 SING N N 40 
S97 C21 H212 SING N N 41 
S97 C20 H201 SING N N 42 
S97 C20 H202 SING N N 43 
S97 C17 H17  SING N N 44 
S97 C15 H15  SING N N 45 
S97 C18 H181 SING N N 46 
S97 C18 H182 SING N N 47 
S97 C13 H13  SING N N 48 
S97 N19 H191 SING N N 49 
S97 N19 H192 SING N N 50 
S97 C11 H111 SING N N 51 
S97 C11 H112 SING N N 52 
S97 C10 H101 SING N N 53 
S97 C10 H102 SING N N 54 
S97 C08 H08  SING N N 55 
S97 N01 H01  SING N N 56 
S97 C02 H02  SING N N 57 
S97 C03 H03  SING N N 58 
S97 C09 H09  SING N N 59 
# 
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 
S97 SMILES           ACDLabs              12.01 "n1c(ccc2c1ncc2)CCc3cc(cc(c3)CN)CCc4nc(N)cc(c4)C"                                                                                                               
S97 InChI            InChI                1.03  "InChI=1S/C24H27N5/c1-16-10-22(28-23(26)11-16)6-3-18-12-17(13-19(14-18)15-25)2-5-21-7-4-20-8-9-27-24(20)29-21/h4,7-14H,2-3,5-6,15,25H2,1H3,(H2,26,28)(H,27,29)" 
S97 InChIKey         InChI                1.03  WRRLIUHCTMZNNL-UHFFFAOYSA-N                                                                                                                                     
S97 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1"                                                                                                              
S97 SMILES           CACTVS               3.385 "Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1"                                                                                                              
S97 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3"                                                                                                              
S97 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3"                                                                                                              
# 
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 
S97 "SYSTEMATIC NAME" ACDLabs              12.01 "6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine"  
S97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-[3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
S97 "Create component" 2014-10-23 EBI  
S97 "Initial release"  2015-01-14 RCSB 
# 
