data_PD4 # _chem_comp.id PD4 _chem_comp.name "6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-13 _chem_comp.pdbx_modified_date 2011-08-25 _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 468.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PD4 _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 3HC8 _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 PD4 C C C 0 1 Y N N 17.234 -5.882 12.869 -2.897 -1.163 -0.057 C PD4 1 PD4 C1 C1 C 0 1 Y N N 17.377 -5.628 14.233 -2.100 -2.226 0.377 C1 PD4 2 PD4 C2 C2 C 0 1 Y N N 18.283 -6.381 14.992 -0.739 -2.129 0.291 C2 PD4 3 PD4 C3 C3 C 0 1 Y N N 19.035 -7.377 14.372 -0.183 -0.951 -0.237 C3 PD4 4 PD4 C4 C4 C 0 1 Y N N 18.871 -7.607 12.995 -1.042 0.082 -0.657 C4 PD4 5 PD4 N N N 0 1 Y N N 17.984 -6.853 12.323 -2.355 -0.059 -0.553 N PD4 6 PD4 N1 N1 N 0 1 N N N 19.920 -8.131 15.053 1.155 -0.821 -0.336 N1 PD4 7 PD4 C5 C5 C 0 1 N N N 20.628 -9.102 14.432 1.690 0.269 -0.826 C5 PD4 8 PD4 C6 C6 C 0 1 N N N 20.450 -9.320 13.053 0.826 1.375 -1.277 C6 PD4 9 PD4 N2 N2 N 0 1 N N N 19.585 -8.549 12.351 -0.514 1.246 -1.178 N2 PD4 10 PD4 O O O 0 1 N N N 21.150 -10.257 12.447 1.316 2.391 -1.734 O PD4 11 PD4 N3 N3 N 0 1 N N N 21.509 -9.874 15.093 3.066 0.383 -0.918 N3 PD4 12 PD4 C7 C7 C 0 1 N N N 21.901 -9.844 16.508 3.924 -0.717 -0.469 C7 PD4 13 PD4 C8 C8 C 0 1 N N N 20.873 -10.434 17.477 5.392 -0.337 -0.679 C8 PD4 14 PD4 N4 N4 N 0 1 N N N 21.406 -10.811 18.827 6.252 -1.439 -0.229 N4 PD4 15 PD4 C9 C9 C 0 1 N N N 21.727 -9.718 19.795 7.648 -1.216 -0.630 C9 PD4 16 PD4 C10 C10 C 0 1 N N N 20.772 -9.784 20.997 8.497 -2.413 -0.193 C10 PD4 17 PD4 O1 O1 O 0 1 N N N 20.721 -11.113 21.549 8.362 -2.597 1.219 O1 PD4 18 PD4 C11 C11 C 0 1 N N N 20.329 -12.151 20.633 7.015 -2.818 1.644 C11 PD4 19 PD4 C12 C12 C 0 1 N N N 21.220 -12.196 19.381 6.151 -1.625 1.226 C12 PD4 20 PD4 C13 C13 C 0 1 Y N N 16.309 -5.186 11.947 -4.371 -1.275 0.032 C13 PD4 21 PD4 C14 C14 C 0 1 Y N N 15.246 -4.398 12.397 -5.190 -0.223 -0.398 C14 PD4 22 PD4 C15 C15 C 0 1 Y N N 14.377 -3.753 11.528 -6.559 -0.374 -0.295 C15 PD4 23 PD4 C16 C16 C 0 1 Y N N 14.592 -3.946 10.174 -7.076 -1.554 0.227 C16 PD4 24 PD4 N5 N5 N 0 1 Y N N 15.603 -4.723 9.731 -6.274 -2.530 0.624 N5 PD4 25 PD4 C17 C17 C 0 1 Y N N 16.442 -5.344 10.572 -4.964 -2.430 0.539 C17 PD4 26 PD4 C18 C18 C 0 1 N N N 19.378 -8.795 10.904 -1.397 2.329 -1.620 C18 PD4 27 PD4 O2 O2 O 0 1 N N N 13.740 -3.326 9.377 -8.419 -1.708 0.330 O2 PD4 28 PD4 C19 C19 C 0 1 N N N 20.569 -8.437 10.020 -1.662 3.279 -0.450 C19 PD4 29 PD4 O3 O3 O 0 1 N N N 20.553 -7.029 9.907 -0.442 3.918 -0.069 O3 PD4 30 PD4 C20 C20 C 0 1 N N N 21.523 -6.491 9.002 -0.580 4.832 1.021 C20 PD4 31 PD4 C21 C21 C 0 1 N N N 21.235 -4.998 8.798 0.781 5.453 1.341 C21 PD4 32 PD4 C22 C22 C 0 1 N N N 19.828 -4.712 8.269 0.633 6.431 2.508 C22 PD4 33 PD4 C23 C23 C 0 1 N N N 13.939 -3.305 7.939 -8.891 -2.943 0.874 C23 PD4 34 PD4 H1 H1 H 0 1 N N N 16.791 -4.853 14.703 -2.557 -3.119 0.779 H1 PD4 35 PD4 H2 H2 H 0 1 N N N 18.397 -6.191 16.049 -0.105 -2.938 0.622 H2 PD4 36 PD4 HN3 HN3 H 0 1 N N N 21.964 -10.571 14.539 3.463 1.190 -1.281 HN3 PD4 37 PD4 H7 H7 H 0 1 N N N 22.829 -10.427 16.610 3.747 -0.907 0.590 H7 PD4 38 PD4 H7A H7A H 0 1 N N N 22.059 -8.792 16.788 3.695 -1.615 -1.043 H7A PD4 39 PD4 H8 H8 H 0 1 N N N 20.088 -9.678 17.629 5.569 -0.147 -1.738 H8 PD4 40 PD4 H8A H8A H 0 1 N N N 20.466 -11.345 17.015 5.621 0.561 -0.106 H8A PD4 41 PD4 H9 H9 H 0 1 N N N 22.763 -9.836 20.146 7.703 -1.106 -1.713 H9 PD4 42 PD4 H9A H9A H 0 1 N N N 21.615 -8.745 19.295 8.024 -0.310 -0.152 H9A PD4 43 PD4 H10 H10 H 0 1 N N N 21.127 -9.089 21.773 8.156 -3.309 -0.712 H10 PD4 44 PD4 H10A H10A H 0 0 N N N 19.763 -9.496 20.667 9.543 -2.226 -0.438 H10A PD4 45 PD4 H11 H11 H 0 1 N N N 20.404 -13.119 21.150 6.631 -3.726 1.179 H11 PD4 46 PD4 H11A H11A H 0 0 N N N 19.292 -11.964 20.317 6.988 -2.925 2.728 H11A PD4 47 PD4 H12 H12 H 0 1 N N N 20.743 -12.830 18.619 6.502 -0.727 1.733 H12 PD4 48 PD4 H12A H12A H 0 0 N N N 22.202 -12.614 19.649 5.113 -1.815 1.498 H12A PD4 49 PD4 H14 H14 H 0 1 N N N 15.095 -4.287 13.461 -4.761 0.684 -0.799 H14 PD4 50 PD4 H15 H15 H 0 1 N N N 13.572 -3.131 11.890 -7.221 0.417 -0.616 H15 PD4 51 PD4 H17 H17 H 0 1 N N N 17.228 -5.972 10.178 -4.342 -3.249 0.869 H17 PD4 52 PD4 H18 H18 H 0 1 N N N 19.172 -9.867 10.772 -0.922 2.877 -2.433 H18 PD4 53 PD4 H18A H18A H 0 0 N N N 18.523 -8.184 10.579 -2.341 1.909 -1.967 H18A PD4 54 PD4 H19 H19 H 0 1 N N N 21.509 -8.780 10.476 -2.389 4.034 -0.752 H19 PD4 55 PD4 H19A H19A H 0 0 N N N 20.475 -8.908 9.030 -2.056 2.714 0.395 H19A PD4 56 PD4 H20 H20 H 0 1 N N N 22.532 -6.620 9.421 -1.284 5.618 0.749 H20 PD4 57 PD4 H20A H20A H 0 0 N N N 21.461 -7.016 8.037 -0.951 4.299 1.896 H20A PD4 58 PD4 H21 H21 H 0 1 N N N 21.345 -4.493 9.769 1.485 4.666 1.612 H21 PD4 59 PD4 H21A H21A H 0 0 N N N 21.960 -4.606 8.070 1.152 5.986 0.465 H21A PD4 60 PD4 H22 H22 H 0 1 N N N 19.695 -3.627 8.148 -0.070 7.218 2.236 H22 PD4 61 PD4 H22A H22A H 0 0 N N N 19.694 -5.208 7.296 0.263 5.898 3.384 H22A PD4 62 PD4 H22B H22B H 0 0 N N N 19.083 -5.096 8.982 1.603 6.874 2.736 H22B PD4 63 PD4 H23 H23 H 0 1 N N N 13.123 -2.741 7.464 -9.980 -2.935 0.901 H23 PD4 64 PD4 H23A H23A H 0 0 N N N 14.901 -2.823 7.709 -8.549 -3.769 0.250 H23A PD4 65 PD4 H23B H23B H 0 0 N N N 13.944 -4.336 7.555 -8.503 -3.066 1.885 H23B PD4 66 # 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 PD4 C C1 DOUB Y N 1 PD4 C N SING Y N 2 PD4 C C13 SING N N 3 PD4 C1 C2 SING Y N 4 PD4 C2 C3 DOUB Y N 5 PD4 C3 C4 SING Y N 6 PD4 C3 N1 SING N N 7 PD4 C4 N DOUB Y N 8 PD4 C4 N2 SING N N 9 PD4 N1 C5 DOUB N N 10 PD4 C5 C6 SING N N 11 PD4 C5 N3 SING N N 12 PD4 C6 N2 SING N N 13 PD4 C6 O DOUB N N 14 PD4 N2 C18 SING N N 15 PD4 N3 C7 SING N N 16 PD4 C7 C8 SING N N 17 PD4 C8 N4 SING N N 18 PD4 N4 C9 SING N N 19 PD4 N4 C12 SING N N 20 PD4 C9 C10 SING N N 21 PD4 C10 O1 SING N N 22 PD4 O1 C11 SING N N 23 PD4 C11 C12 SING N N 24 PD4 C13 C14 DOUB Y N 25 PD4 C13 C17 SING Y N 26 PD4 C14 C15 SING Y N 27 PD4 C15 C16 DOUB Y N 28 PD4 C16 N5 SING Y N 29 PD4 C16 O2 SING N N 30 PD4 N5 C17 DOUB Y N 31 PD4 C18 C19 SING N N 32 PD4 O2 C23 SING N N 33 PD4 C19 O3 SING N N 34 PD4 O3 C20 SING N N 35 PD4 C20 C21 SING N N 36 PD4 C21 C22 SING N N 37 PD4 C1 H1 SING N N 38 PD4 C2 H2 SING N N 39 PD4 N3 HN3 SING N N 40 PD4 C7 H7 SING N N 41 PD4 C7 H7A SING N N 42 PD4 C8 H8 SING N N 43 PD4 C8 H8A SING N N 44 PD4 C9 H9 SING N N 45 PD4 C9 H9A SING N N 46 PD4 C10 H10 SING N N 47 PD4 C10 H10A SING N N 48 PD4 C11 H11 SING N N 49 PD4 C11 H11A SING N N 50 PD4 C12 H12 SING N N 51 PD4 C12 H12A SING N N 52 PD4 C14 H14 SING N N 53 PD4 C15 H15 SING N N 54 PD4 C17 H17 SING N N 55 PD4 C18 H18 SING N N 56 PD4 C18 H18A SING N N 57 PD4 C19 H19 SING N N 58 PD4 C19 H19A SING N N 59 PD4 C20 H20 SING N N 60 PD4 C20 H20A SING N N 61 PD4 C21 H21 SING N N 62 PD4 C21 H21A SING N N 63 PD4 C22 H22 SING N N 64 PD4 C22 H22A SING N N 65 PD4 C22 H22B SING N N 66 PD4 C23 H23 SING N N 67 PD4 C23 H23A SING N N 68 PD4 C23 H23B SING N N 69 # 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 PD4 SMILES ACDLabs 12.01 "O=C3N(c4nc(c1ccc(OC)nc1)ccc4N=C3NCCN2CCOCC2)CCOCCC" PD4 InChI InChI 1.03 "InChI=1S/C24H32N6O4/c1-3-13-33-16-12-30-23-20(6-5-19(28-23)18-4-7-21(32-2)26-17-18)27-22(24(30)31)25-8-9-29-10-14-34-15-11-29/h4-7,17H,3,8-16H2,1-2H3,(H,25,27)" PD4 InChIKey InChI 1.03 KSAKYDGQTISGJC-UHFFFAOYSA-N PD4 SMILES_CANONICAL CACTVS 3.370 "CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(OC)nc3)NCCN4CCOCC4" PD4 SMILES CACTVS 3.370 "CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(OC)nc3)NCCN4CCOCC4" PD4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCOCCN1c2c(ccc(n2)c3ccc(nc3)OC)N=C(C1=O)NCCN4CCOCC4" PD4 SMILES "OpenEye OEToolkits" 1.7.2 "CCCOCCN1c2c(ccc(n2)c3ccc(nc3)OC)N=C(C1=O)NCCN4CCOCC4" # 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 PD4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(6-methoxypyridin-3-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one" PD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-(6-methoxypyridin-3-yl)-2-(2-morpholin-4-ylethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3-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 PD4 "Create component" 2009-05-13 RCSB PD4 "Modify aromatic_flag" 2011-06-04 RCSB PD4 "Modify descriptor" 2011-06-04 RCSB PD4 "Modify model coordinates code" 2011-08-25 RCSB #