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 #