data_ESQ
# 
_chem_comp.id                                    ESQ 
_chem_comp.name                                  "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-11 
_chem_comp.pdbx_modified_date                    2018-05-25 
_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                        457.953 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESQ 
_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        6G9A 
_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 
ESQ C2  C1  C  0 1 Y N N 8.370  6.610  44.727 2.988  -2.227 0.633  C2  ESQ 1  
ESQ C3  C2  C  0 1 Y N N 9.699  6.226  44.722 4.329  -2.049 0.930  C3  ESQ 2  
ESQ N4  N1  N  0 1 Y N N 10.638 6.886  44.041 4.899  -0.882 0.675  N4  ESQ 3  
ESQ C5  C3  C  0 1 Y N N 10.208 7.962  43.372 4.206  0.113  0.141  C5  ESQ 4  
ESQ C7  C4  C  0 1 N N N 10.953 9.878  41.952 6.260  1.480  0.214  C7  ESQ 5  
ESQ C8  C5  C  0 1 N N N 10.409 9.598  40.561 6.568  2.963  0.440  C8  ESQ 6  
ESQ C11 C6  C  0 1 N N N 12.097 11.853 40.998 8.591  1.207  -0.635 C11 ESQ 7  
ESQ C12 C7  C  0 1 N N N 12.264 10.634 41.873 7.113  0.962  -0.948 C12 ESQ 8  
ESQ C14 C8  C  0 1 Y N N 8.004  7.749  44.005 2.285  -1.161 0.065  C14 ESQ 9  
ESQ C15 C9  C  0 1 Y N N 6.622  8.281  43.823 0.849  -1.303 -0.277 C15 ESQ 10 
ESQ C16 C10 C  0 1 Y N N 6.245  8.787  42.565 0.358  -2.527 -0.733 C16 ESQ 11 
ESQ C19 C11 C  0 1 N N N 2.559  9.593  43.341 -3.308 -1.407 -1.179 C19 ESQ 12 
ESQ C21 C12 C  0 1 N N N 0.838  9.573  45.270 -4.936 0.616  -0.936 C21 ESQ 13 
ESQ C22 C13 C  0 1 N N N 0.364  11.024 45.164 -5.681 0.443  0.389  C22 ESQ 14 
ESQ C24 C14 C  0 1 N N N 2.359  12.296 45.820 -7.653 1.138  1.611  C24 ESQ 15 
ESQ C25 C15 C  0 1 N N N 2.824  13.434 46.690 -9.000 1.854  1.476  C25 ESQ 16 
ESQ C27 C16 C  0 1 N N N 1.278  12.823 48.364 -9.200 1.090  -0.785 C27 ESQ 17 
ESQ C28 C17 C  0 1 N N N 0.777  11.685 47.508 -7.856 0.367  -0.673 C28 ESQ 18 
ESQ O30 O1  O  0 1 N N N 3.037  8.258  46.561 -2.415 1.750  -0.066 O30 ESQ 19 
ESQ C31 C18 C  0 1 Y N N 4.349  8.669  44.561 -1.358 -0.355 -0.465 C31 ESQ 20 
ESQ CL1 CL1 CL 0 0 N N N 7.275  5.660  45.654 2.201  -3.741 0.952  CL1 ESQ 21 
ESQ N6  N2  N  0 1 N N N 11.153 8.635  42.686 4.840  1.318  -0.110 N6  ESQ 22 
ESQ C9  C19 C  0 1 N N N 10.360 10.877 39.766 8.067  3.131  0.700  C9  ESQ 23 
ESQ O10 O2  O  0 1 N N N 11.650 11.494 39.694 8.803  2.603  -0.406 O10 ESQ 24 
ESQ N13 N3  N  0 1 Y N N 8.942  8.419  43.308 2.923  -0.014 -0.159 N13 ESQ 25 
ESQ C17 C20 C  0 1 Y N N 4.955  9.236  42.315 -0.980 -2.661 -1.052 C17 ESQ 26 
ESQ C18 C21 C  0 1 Y N N 3.998  9.178  43.319 -1.833 -1.588 -0.921 C18 ESQ 27 
ESQ N20 N4  N  0 1 N N N 2.180  9.322  44.730 -3.616 -0.013 -0.841 N20 ESQ 28 
ESQ N23 N5  N  0 1 N N N 0.945  12.015 46.088 -7.004 1.074  0.294  N23 ESQ 29 
ESQ O26 O3  O  0 1 N N N 2.645  13.143 48.079 -9.802 1.171  0.509  O26 ESQ 30 
ESQ C29 C22 C  0 1 N N N 3.154  8.700  45.436 -2.490 0.591  -0.426 C29 ESQ 31 
ESQ C32 C23 C  0 1 Y N N 5.641  8.201  44.816 -0.009 -0.217 -0.137 C32 ESQ 32 
ESQ H33 H1  H  0 1 N N N 9.989  5.356  45.293 4.903  -2.853 1.366  H33 ESQ 33 
ESQ H35 H2  H  0 1 N N N 10.224 10.502 42.490 6.494  0.917  1.117  H35 ESQ 34 
ESQ H37 H3  H  0 1 N N N 9.395  9.180  40.643 6.286  3.533  -0.446 H37 ESQ 35 
ESQ H36 H4  H  0 1 N N N 11.064 8.876  40.051 6.005  3.325  1.300  H36 ESQ 36 
ESQ H40 H5  H  0 1 N N N 13.064 12.371 40.916 8.871  0.646  0.257  H40 ESQ 37 
ESQ H41 H6  H  0 1 N N N 11.358 12.526 41.458 9.200  0.879  -1.477 H41 ESQ 38 
ESQ H42 H7  H  0 1 N N N 13.038 9.980  41.445 6.940  -0.106 -1.079 H42 ESQ 39 
ESQ H43 H8  H  0 1 N N N 12.567 10.948 42.883 6.842  1.490  -1.863 H43 ESQ 40 
ESQ H44 H9  H  0 1 N N N 6.978  8.827  41.773 1.025  -3.370 -0.837 H44 ESQ 41 
ESQ H46 H10 H  0 1 N N N 2.448  10.660 43.098 -3.531 -1.596 -2.229 H46 ESQ 42 
ESQ H47 H11 H  0 1 N N N 1.960  8.993  42.640 -3.885 -2.082 -0.546 H47 ESQ 43 
ESQ H48 H12 H  0 1 N N N 0.125  8.939  44.722 -5.506 0.146  -1.737 H48 ESQ 44 
ESQ H49 H13 H  0 1 N N N 0.839  9.290  46.333 -4.818 1.679  -1.150 H49 ESQ 45 
ESQ H50 H14 H  0 1 N N N 0.582  11.365 44.141 -5.799 -0.619 0.604  H50 ESQ 46 
ESQ H51 H15 H  0 1 N N N -0.724 11.025 45.327 -5.110 0.914  1.190  H51 ESQ 47 
ESQ H52 H16 H  0 1 N N N 2.958  11.400 46.039 -7.017 1.688  2.305  H52 ESQ 48 
ESQ H53 H17 H  0 1 N N N 2.483  12.570 44.762 -7.814 0.128  1.987  H53 ESQ 49 
ESQ H54 H18 H  0 1 N N N 3.892  13.616 46.498 -9.510 1.853  2.439  H54 ESQ 50 
ESQ H55 H19 H  0 1 N N N 2.247  14.336 46.437 -8.835 2.881  1.152  H55 ESQ 51 
ESQ H57 H20 H  0 1 N N N 0.658  13.711 48.174 -9.041 2.096  -1.176 H57 ESQ 52 
ESQ H56 H21 H  0 1 N N N 1.193  12.536 49.423 -9.856 0.538  -1.459 H56 ESQ 53 
ESQ H59 H22 H  0 1 N N N -0.289 11.512 47.718 -8.020 -0.656 -0.334 H59 ESQ 54 
ESQ H58 H23 H  0 1 N N N 1.349  10.775 47.741 -7.368 0.353  -1.648 H58 ESQ 55 
ESQ H34 H24 H  0 1 N N N 11.501 7.984  42.011 4.345  2.055  -0.501 H34 ESQ 56 
ESQ H39 H25 H  0 1 N N N 9.657  11.572 40.248 8.299  4.189  0.819  H39 ESQ 57 
ESQ H38 H26 H  0 1 N N N 10.013 10.652 38.747 8.341  2.594  1.608  H38 ESQ 58 
ESQ H45 H27 H  0 1 N N N 4.697  9.629  41.343 -1.357 -3.609 -1.405 H45 ESQ 59 
ESQ H60 H29 H  0 1 N N N 5.882  7.778  45.780 0.368  0.730  0.220  H60 ESQ 60 
# 
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 
ESQ O10 C9  SING N N 1  
ESQ O10 C11 SING N N 2  
ESQ C9  C8  SING N N 3  
ESQ C8  C7  SING N N 4  
ESQ C11 C12 SING N N 5  
ESQ C12 C7  SING N N 6  
ESQ C7  N6  SING N N 7  
ESQ C17 C16 DOUB Y N 8  
ESQ C17 C18 SING Y N 9  
ESQ C16 C15 SING Y N 10 
ESQ N6  C5  SING N N 11 
ESQ N13 C5  DOUB Y N 12 
ESQ N13 C14 SING Y N 13 
ESQ C18 C19 SING N N 14 
ESQ C18 C31 DOUB Y N 15 
ESQ C19 N20 SING N N 16 
ESQ C5  N4  SING Y N 17 
ESQ C15 C14 SING N N 18 
ESQ C15 C32 DOUB Y N 19 
ESQ C14 C2  DOUB Y N 20 
ESQ N4  C3  DOUB Y N 21 
ESQ C31 C32 SING Y N 22 
ESQ C31 C29 SING N N 23 
ESQ C3  C2  SING Y N 24 
ESQ C2  CL1 SING N N 25 
ESQ N20 C21 SING N N 26 
ESQ N20 C29 SING N N 27 
ESQ C22 C21 SING N N 28 
ESQ C22 N23 SING N N 29 
ESQ C29 O30 DOUB N N 30 
ESQ C24 N23 SING N N 31 
ESQ C24 C25 SING N N 32 
ESQ N23 C28 SING N N 33 
ESQ C25 O26 SING N N 34 
ESQ C28 C27 SING N N 35 
ESQ O26 C27 SING N N 36 
ESQ C3  H33 SING N N 37 
ESQ C7  H35 SING N N 38 
ESQ C8  H37 SING N N 39 
ESQ C8  H36 SING N N 40 
ESQ C11 H40 SING N N 41 
ESQ C11 H41 SING N N 42 
ESQ C12 H42 SING N N 43 
ESQ C12 H43 SING N N 44 
ESQ C16 H44 SING N N 45 
ESQ C19 H46 SING N N 46 
ESQ C19 H47 SING N N 47 
ESQ C21 H48 SING N N 48 
ESQ C21 H49 SING N N 49 
ESQ C22 H50 SING N N 50 
ESQ C22 H51 SING N N 51 
ESQ C24 H52 SING N N 52 
ESQ C24 H53 SING N N 53 
ESQ C25 H54 SING N N 54 
ESQ C25 H55 SING N N 55 
ESQ C27 H57 SING N N 56 
ESQ C27 H56 SING N N 57 
ESQ C28 H59 SING N N 58 
ESQ C28 H58 SING N N 59 
ESQ N6  H34 SING N N 60 
ESQ C9  H39 SING N N 61 
ESQ C9  H38 SING N N 62 
ESQ C17 H45 SING N N 63 
ESQ C32 H60 SING N N 64 
# 
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 
ESQ InChI            InChI                1.03  "InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)" 
ESQ InChIKey         InChI                1.03  GWFKQIHFNOHJAK-UHFFFAOYSA-N                                                                                                                                          
ESQ SMILES_CANONICAL CACTVS               3.385 "Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3"                                                                                                                 
ESQ SMILES           CACTVS               3.385 "Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3"                                                                                                                 
ESQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5"                                                                                                             
ESQ SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5"                                                                                                             
# 
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 
ESQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ESQ "Create component" 2018-04-11 RCSB 
ESQ "Initial release"  2018-05-30 RCSB 
# 
