data_Q6Y
# 
_chem_comp.id                                    Q6Y 
_chem_comp.name                                  "~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-31 
_chem_comp.pdbx_modified_date                    2016-12-09 
_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                        475.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6Y 
_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        5M96 
_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 
Q6Y C1  C1  C 0 1 Y N N -20.949 24.373 3.955  2.683  -1.652 0.199  C1  Q6Y 1  
Q6Y C2  C2  C 0 1 Y N N -20.999 25.025 2.766  2.772  -2.766 -0.567 C2  Q6Y 2  
Q6Y C11 C3  C 0 1 N N N -24.689 23.256 4.132  -0.808 -1.972 1.620  C11 Q6Y 3  
Q6Y C13 C4  C 0 1 N N N -19.024 25.359 5.109  3.624  0.513  -0.119 C13 Q6Y 4  
Q6Y C14 C5  C 0 1 Y N N -17.857 25.126 6.046  4.794  1.416  -0.141 C14 Q6Y 5  
Q6Y C16 C6  C 0 1 Y N N -16.736 25.973 6.060  4.666  2.749  -0.547 C16 Q6Y 6  
Q6Y C18 C7  C 0 1 Y N N -15.796 24.701 7.816  6.914  3.053  -0.180 C18 Q6Y 7  
Q6Y C20 C8  C 0 1 Y N N -17.892 24.076 6.984  6.060  0.964  0.249  C20 Q6Y 8  
Q6Y C21 C9  C 0 1 N N N -14.646 24.461 8.785  8.106  3.974  -0.202 C21 Q6Y 9  
Q6Y C23 C10 C 0 1 N N N -26.491 23.062 5.762  -1.283 0.051  0.378  C23 Q6Y 10 
Q6Y C24 C11 C 0 1 N N N -26.951 23.408 7.201  -2.222 0.661  -0.668 C24 Q6Y 11 
Q6Y C26 C12 C 0 1 N N S -25.656 25.593 7.028  -4.108 -0.652 0.378  C26 Q6Y 12 
Q6Y C27 C13 C 0 1 N N N -25.315 25.221 5.558  -3.095 -1.211 1.383  C27 Q6Y 13 
Q6Y C28 C14 C 0 1 N N N -24.412 25.451 7.946  -4.286 -1.642 -0.775 C28 Q6Y 14 
Q6Y C29 C15 C 0 1 N N N -27.921 25.562 7.974  -4.363 1.732  -0.135 C29 Q6Y 15 
Q6Y C30 C16 C 0 1 N N N -29.218 24.891 8.418  -5.799 1.651  0.317  C30 Q6Y 16 
Q6Y N3  N1  N 0 1 Y N N -22.126 25.086 2.083  1.723  -3.639 -0.646 N3  Q6Y 17 
Q6Y C4  C17 C 0 1 Y N N -23.251 24.587 2.502  0.567  -3.400 0.049  C4  Q6Y 18 
Q6Y C5  C18 C 0 1 Y N N -23.339 23.846 3.769  0.458  -2.246 0.851  C5  Q6Y 19 
Q6Y C6  C19 C 0 1 Y N N -22.193 23.727 4.479  1.505  -1.383 0.924  C6  Q6Y 20 
Q6Y C7  C20 C 0 1 Y N N -22.336 25.674 0.923  1.546  -4.812 -1.327 C7  Q6Y 21 
Q6Y C8  C21 C 0 1 Y N N -23.631 25.543 0.556  0.304  -5.259 -1.038 C8  Q6Y 22 
Q6Y N9  N2  N 0 1 Y N N -24.167 24.803 1.661  -0.276 -4.393 -0.204 N9  Q6Y 23 
Q6Y C10 C22 C 0 1 N N N -22.139 22.974 5.804  1.409  -0.147 1.781  C10 Q6Y 24 
Q6Y N12 N3  N 0 1 N N N -19.818 24.326 4.725  3.769  -0.768 0.275  N12 Q6Y 25 
Q6Y O15 O1  O 0 1 N N N -19.225 26.509 4.738  2.532  0.925  -0.457 O15 Q6Y 26 
Q6Y N17 N4  N 0 1 Y N N -15.733 25.733 6.937  5.738  3.521  -0.551 N17 Q6Y 27 
Q6Y N19 N5  N 0 1 Y N N -16.867 23.875 7.841  7.078  1.805  0.215  N19 Q6Y 28 
Q6Y N22 N6  N 0 1 N N N -25.214 23.740 5.435  -1.771 -1.284 0.750  N22 Q6Y 29 
Q6Y N25 N7  N 0 1 N N N -26.891 24.874 7.400  -3.595 0.625  -0.142 N25 Q6Y 30 
Q6Y O31 O2  O 0 1 N N N -27.862 26.774 8.172  -3.899 2.794  -0.493 O31 Q6Y 31 
Q6Y C32 C23 C 0 1 N N N -29.504 25.149 9.927  -6.328 3.058  0.646  C32 Q6Y 32 
Q6Y C33 C24 C 0 1 N N N -31.041 25.231 10.034 -7.513 3.317  -0.306 C33 Q6Y 33 
Q6Y C34 C25 C 0 1 N N N -31.414 26.014 8.753  -8.004 1.901  -0.696 C34 Q6Y 34 
Q6Y C35 C26 C 0 1 N N N -30.466 25.455 7.662  -6.681 1.105  -0.824 C35 Q6Y 35 
Q6Y H1  H1  H 0 1 N N N -20.110 25.497 2.376  3.677  -2.966 -1.120 H1  Q6Y 36 
Q6Y H2  H2  H 0 1 N N N -25.409 23.524 3.345  -1.237 -2.914 1.962  H2  Q6Y 37 
Q6Y H3  H3  H 0 1 N N N -24.589 22.162 4.181  -0.582 -1.343 2.481  H3  Q6Y 38 
Q6Y H4  H4  H 0 1 N N N -16.675 26.808 5.377  3.707  3.140  -0.853 H4  Q6Y 39 
Q6Y H5  H5  H 0 1 N N N -18.751 23.422 7.019  6.202  -0.057 0.574  H5  Q6Y 40 
Q6Y H6  H6  H 0 1 N N N -13.865 25.218 8.623  8.592  3.915  -1.176 H6  Q6Y 41 
Q6Y H7  H7  H 0 1 N N N -15.016 24.532 9.818  7.779  4.997  -0.020 H7  Q6Y 42 
Q6Y H8  H8  H 0 1 N N N -14.226 23.459 8.614  8.811  3.674  0.574  H8  Q6Y 43 
Q6Y H9  H9  H 0 1 N N N -27.264 23.387 5.050  -0.279 -0.031 -0.038 H9  Q6Y 44 
Q6Y H10 H10 H 0 1 N N N -26.352 21.974 5.681  -1.260 0.689  1.262  H10 Q6Y 45 
Q6Y H11 H11 H 0 1 N N N -27.984 23.060 7.349  -1.932 1.694  -0.863 H11 Q6Y 46 
Q6Y H12 H12 H 0 1 N N N -26.289 22.912 7.927  -2.168 0.083  -1.590 H12 Q6Y 47 
Q6Y H13 H13 H 0 1 N N N -25.903 26.665 7.018  -5.065 -0.489 0.872  H13 Q6Y 48 
Q6Y H14 H14 H 0 1 N N N -24.356 25.679 5.276  -3.046 -0.555 2.253  H14 Q6Y 49 
Q6Y H15 H15 H 0 1 N N N -26.108 25.592 4.892  -3.404 -2.208 1.696  H15 Q6Y 50 
Q6Y H16 H16 H 0 1 N N N -24.684 25.720 8.977  -3.326 -1.809 -1.263 H16 Q6Y 51 
Q6Y H17 H17 H 0 1 N N N -24.055 24.411 7.921  -4.666 -2.587 -0.388 H17 Q6Y 52 
Q6Y H18 H18 H 0 1 N N N -23.615 26.121 7.590  -4.994 -1.234 -1.497 H18 Q6Y 53 
Q6Y H19 H19 H 0 1 N N N -29.151 23.807 8.243  -5.878 1.008  1.193  H19 Q6Y 54 
Q6Y H20 H20 H 0 1 N N N -21.581 26.188 0.347  2.265  -5.292 -1.974 H20 Q6Y 55 
Q6Y H21 H21 H 0 1 N N N -24.129 25.901 -0.333 -0.145 -6.164 -1.418 H21 Q6Y 56 
Q6Y H22 H22 H 0 1 N N N -21.894 21.918 5.617  2.373  0.362  1.795  H22 Q6Y 57 
Q6Y H23 H23 H 0 1 N N N -21.367 23.421 6.448  0.651  0.521  1.371  H23 Q6Y 58 
Q6Y H24 H24 H 0 1 N N N -23.117 23.040 6.303  1.132  -0.430 2.797  H24 Q6Y 59 
Q6Y H25 H25 H 0 1 N N N -19.542 23.419 5.044  4.624  -1.078 0.612  H25 Q6Y 60 
Q6Y H27 H27 H 0 1 N N N -29.117 24.322 10.541 -6.665 3.097  1.682  H27 Q6Y 61 
Q6Y H28 H28 H 0 1 N N N -29.043 26.093 10.252 -5.546 3.800  0.480  H28 Q6Y 62 
Q6Y H29 H29 H 0 1 N N N -31.350 25.775 10.939 -8.303 3.866  0.208  H29 Q6Y 63 
Q6Y H30 H30 H 0 1 N N N -31.495 24.229 10.036 -7.182 3.865  -1.188 H30 Q6Y 64 
Q6Y H31 H31 H 0 1 N N N -31.249 27.092 8.895  -8.633 1.480  0.088  H31 Q6Y 65 
Q6Y H32 H32 H 0 1 N N N -32.465 25.837 8.482  -8.537 1.925  -1.646 H32 Q6Y 66 
Q6Y H33 H33 H 0 1 N N N -30.164 26.256 6.972  -6.215 1.293  -1.791 H33 Q6Y 67 
Q6Y H34 H34 H 0 1 N N N -30.965 24.653 7.097  -6.863 0.039  -0.688 H34 Q6Y 68 
# 
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 
Q6Y C8  C7  DOUB Y N 1  
Q6Y C8  N9  SING Y N 2  
Q6Y C7  N3  SING Y N 3  
Q6Y N9  C4  DOUB Y N 4  
Q6Y N3  C4  SING Y N 5  
Q6Y N3  C2  SING Y N 6  
Q6Y C4  C5  SING Y N 7  
Q6Y C2  C1  DOUB Y N 8  
Q6Y C5  C11 SING N N 9  
Q6Y C5  C6  DOUB Y N 10 
Q6Y C1  C6  SING Y N 11 
Q6Y C1  N12 SING N N 12 
Q6Y C11 N22 SING N N 13 
Q6Y C6  C10 SING N N 14 
Q6Y N12 C13 SING N N 15 
Q6Y O15 C13 DOUB N N 16 
Q6Y C13 C14 SING N N 17 
Q6Y N22 C27 SING N N 18 
Q6Y N22 C23 SING N N 19 
Q6Y C27 C26 SING N N 20 
Q6Y C23 C24 SING N N 21 
Q6Y C14 C16 DOUB Y N 22 
Q6Y C14 C20 SING Y N 23 
Q6Y C16 N17 SING Y N 24 
Q6Y N17 C18 DOUB Y N 25 
Q6Y C20 N19 DOUB Y N 26 
Q6Y C26 N25 SING N N 27 
Q6Y C26 C28 SING N N 28 
Q6Y C24 N25 SING N N 29 
Q6Y N25 C29 SING N N 30 
Q6Y C35 C30 SING N N 31 
Q6Y C35 C34 SING N N 32 
Q6Y C18 N19 SING Y N 33 
Q6Y C18 C21 SING N N 34 
Q6Y C29 O31 DOUB N N 35 
Q6Y C29 C30 SING N N 36 
Q6Y C30 C32 SING N N 37 
Q6Y C34 C33 SING N N 38 
Q6Y C32 C33 SING N N 39 
Q6Y C2  H1  SING N N 40 
Q6Y C11 H2  SING N N 41 
Q6Y C11 H3  SING N N 42 
Q6Y C16 H4  SING N N 43 
Q6Y C20 H5  SING N N 44 
Q6Y C21 H6  SING N N 45 
Q6Y C21 H7  SING N N 46 
Q6Y C21 H8  SING N N 47 
Q6Y C23 H9  SING N N 48 
Q6Y C23 H10 SING N N 49 
Q6Y C24 H11 SING N N 50 
Q6Y C24 H12 SING N N 51 
Q6Y C26 H13 SING N N 52 
Q6Y C27 H14 SING N N 53 
Q6Y C27 H15 SING N N 54 
Q6Y C28 H16 SING N N 55 
Q6Y C28 H17 SING N N 56 
Q6Y C28 H18 SING N N 57 
Q6Y C30 H19 SING N N 58 
Q6Y C7  H20 SING N N 59 
Q6Y C8  H21 SING N N 60 
Q6Y C10 H22 SING N N 61 
Q6Y C10 H23 SING N N 62 
Q6Y C10 H24 SING N N 63 
Q6Y N12 H25 SING N N 64 
Q6Y C32 H27 SING N N 65 
Q6Y C32 H28 SING N N 66 
Q6Y C33 H29 SING N N 67 
Q6Y C33 H30 SING N N 68 
Q6Y C34 H31 SING N N 69 
Q6Y C34 H32 SING N N 70 
Q6Y C35 H33 SING N N 71 
Q6Y C35 H34 SING N N 72 
# 
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 
Q6Y InChI            InChI                1.03  "InChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1" 
Q6Y InChIKey         InChI                1.03  GMRCLEMCHGYDSY-KRWDZBQOSA-N                                                                                                                                                                             
Q6Y SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35"                                                                                                                                       
Q6Y SMILES           CACTVS               3.385 "C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35"                                                                                                                                        
Q6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cn2ccnc2c1CN3CCN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C"                                                                                                                                       
Q6Y SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C"                                                                                                                                           
# 
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 
Q6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q6Y "Create component" 2016-10-31 EBI  
Q6Y "Initial release"  2016-12-14 RCSB 
# 
