data_0H3 # _chem_comp.id 0H3 _chem_comp.name "7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-17 _chem_comp.pdbx_modified_date 2012-01-20 _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 441.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0H3 _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 3TGG _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 0H3 N3 N3 N 0 1 N N N 19.825 -9.217 11.668 0.077 1.669 -1.157 N3 0H3 1 0H3 C4 C4 C 0 1 N N N 19.401 -13.036 15.962 7.773 -3.189 -0.176 C4 0H3 2 0H3 N2 N2 N 0 1 Y N N 17.553 -6.201 13.534 -0.797 -1.989 0.531 N2 0H3 3 0H3 C7 C7 C 0 1 Y N N 17.403 -6.474 12.189 -1.797 -1.245 0.063 C7 0H3 4 0H3 C6 C6 C 0 1 Y N N 18.433 -6.941 14.210 0.458 -1.597 0.473 C6 0H3 5 0H3 C9 C9 C 0 1 Y N N 19.206 -7.976 13.646 0.778 -0.364 -0.092 C9 0H3 6 0H3 C13 C13 C 0 1 N N N 19.714 -9.486 10.222 -0.972 2.538 -1.697 C13 0H3 7 0H3 C20 C20 C 0 1 Y N N 16.513 -5.441 10.112 -4.239 -1.041 -0.413 C20 0H3 8 0H3 C21 C21 C 0 1 Y N N 14.334 -4.434 11.466 -4.772 -3.378 0.898 C21 0H3 9 0H3 C8 C8 C 0 1 Y N N 18.141 -7.444 11.533 -1.562 -0.002 -0.517 C8 0H3 10 0H3 N5 N5 N 0 1 Y N N 15.601 -4.754 9.389 -5.475 -1.490 -0.333 N5 0H3 11 0H3 C18 C18 C 0 1 Y N N 16.397 -5.683 11.486 -3.187 -1.750 0.161 C18 0H3 12 0H3 C16 C16 C 0 1 N N N 21.036 -5.174 8.927 0.394 6.157 1.184 C16 0H3 13 0H3 C19 C19 C 0 1 Y N N 15.291 -5.150 12.164 -3.461 -2.948 0.833 C19 0H3 14 0H3 O1 O1 O 0 1 N N N 20.002 -11.002 17.115 5.523 -2.325 0.001 O1 0H3 15 0H3 C1 C1 C 0 1 N N N 19.790 -12.387 17.290 6.398 -3.348 0.478 C1 0H3 16 0H3 C2 C2 C 0 1 N N N 21.287 -10.701 16.632 5.542 -1.131 0.786 C2 0H3 17 0H3 C3 C3 C 0 1 N N N 18.638 -12.483 18.290 5.821 -4.720 0.123 C3 0H3 18 0H3 C5 C5 C 0 1 N N N 21.371 -9.170 16.525 4.573 -0.110 0.186 C5 0H3 19 0H3 N1 N1 N 0 1 N N N 20.310 -8.538 15.741 3.203 -0.619 0.289 N1 0H3 20 0H3 C10 C10 C 0 1 Y N N 19.073 -8.217 12.264 -0.255 0.454 -0.600 C10 0H3 21 0H3 C11 C11 C 0 1 N N N 20.768 -9.985 12.450 1.365 2.058 -1.209 C11 0H3 22 0H3 N4 N4 N 0 1 N N N 20.930 -9.715 13.820 2.366 1.314 -0.741 N4 0H3 23 0H3 C12 C12 C 0 1 N N N 20.157 -8.786 14.389 2.157 0.128 -0.186 C12 0H3 24 0H3 O2 O2 O 0 1 N N N 21.382 -10.886 11.895 1.627 3.139 -1.708 O2 0H3 25 0H3 C14 C14 C 0 1 N N N 20.830 -8.789 9.421 -1.480 3.470 -0.596 C14 0H3 26 0H3 O3 O3 O 0 1 N N N 20.518 -7.415 9.422 -0.430 4.351 -0.195 O3 0H3 27 0H3 C15 C15 C 0 1 N N N 21.527 -6.624 8.829 -0.802 5.268 0.836 C15 0H3 28 0H3 C17 C17 C 0 1 N N N 19.945 -4.898 7.908 -0.005 7.140 2.287 C17 0H3 29 0H3 C22 C22 C 0 1 Y N N 14.528 -4.275 10.080 -5.766 -2.620 0.290 C22 0H3 30 0H3 O4 O4 O 0 1 N N N 13.560 -3.586 9.426 -7.055 -3.040 0.346 O4 0H3 31 0H3 C23 C23 C 0 1 N N N 13.740 -3.372 8.042 -8.034 -2.213 -0.287 C23 0H3 32 0H3 H8 H8 H 0 1 N N N 19.239 -14.113 16.113 8.441 -3.970 0.188 H8 0H3 33 0H3 H9 H9 H 0 1 N N N 18.475 -12.576 15.586 7.672 -3.272 -1.258 H9 0H3 34 0H3 H7 H7 H 0 1 N N N 20.208 -12.886 15.230 8.184 -2.212 0.077 H7 0H3 35 0H3 H12 H12 H 0 1 N N N 18.562 -6.733 15.262 1.240 -2.230 0.865 H12 0H3 36 0H3 H15 H15 H 0 1 N N N 18.739 -9.121 9.866 -0.566 3.131 -2.516 H15 0H3 37 0H3 H16 H16 H 0 1 N N N 19.782 -10.571 10.056 -1.796 1.926 -2.065 H16 0H3 38 0H3 H27 H27 H 0 1 N N N 17.382 -5.826 9.600 -4.039 -0.116 -0.933 H27 0H3 39 0H3 H28 H28 H 0 1 N N N 13.473 -4.014 11.964 -5.020 -4.298 1.408 H28 0H3 40 0H3 H14 H14 H 0 1 N N N 18.007 -7.609 10.474 -2.380 0.594 -0.895 H14 0H3 41 0H3 H22 H22 H 0 1 N N N 21.881 -4.495 8.742 1.219 5.536 1.531 H22 0H3 42 0H3 H21 H21 H 0 1 N N N 20.638 -4.997 9.937 0.704 6.712 0.298 H21 0H3 43 0H3 H26 H26 H 0 1 N N N 15.186 -5.298 13.229 -2.668 -3.517 1.296 H26 0H3 44 0H3 H1 H1 H 0 1 N N N 20.682 -12.883 17.700 6.499 -3.265 1.560 H1 0H3 45 0H3 H3 H3 H 0 1 N N N 21.437 -11.159 15.643 5.240 -1.362 1.807 H3 0H3 46 0H3 H2 H2 H 0 1 N N N 22.051 -11.075 17.329 6.550 -0.715 0.791 H2 0H3 47 0H3 H5 H5 H 0 1 N N N 18.935 -12.012 19.239 6.489 -5.500 0.487 H5 0H3 48 0H3 H6 H6 H 0 1 N N N 17.756 -11.966 17.884 4.842 -4.833 0.589 H6 0H3 49 0H3 H4 H4 H 0 1 N N N 18.393 -13.541 18.467 5.720 -4.803 -0.959 H4 0H3 50 0H3 H11 H11 H 0 1 N N N 22.335 -8.914 16.060 4.652 0.831 0.731 H11 0H3 51 0H3 H10 H10 H 0 1 N N N 21.333 -8.756 17.543 4.821 0.055 -0.862 H10 0H3 52 0H3 H13 H13 H 0 1 N N N 19.678 -7.910 16.195 3.036 -1.485 0.693 H13 0H3 53 0H3 H18 H18 H 0 1 N N N 20.856 -9.173 8.391 -2.320 4.054 -0.973 H18 0H3 54 0H3 H17 H17 H 0 1 N N N 21.806 -8.958 9.900 -1.805 2.878 0.260 H17 0H3 55 0H3 H19 H19 H 0 1 N N N 21.668 -6.910 7.776 -1.112 4.714 1.721 H19 0H3 56 0H3 H20 H20 H 0 1 N N N 22.476 -6.744 9.372 -1.627 5.890 0.488 H20 0H3 57 0H3 H25 H25 H 0 1 N N N 19.612 -3.854 8.000 0.847 7.773 2.535 H25 0H3 58 0H3 H24 H24 H 0 1 N N N 20.338 -5.069 6.895 -0.831 7.761 1.940 H24 0H3 59 0H3 H23 H23 H 0 1 N N N 19.094 -5.571 8.090 -0.315 6.585 3.173 H23 0H3 60 0H3 H31 H31 H 0 1 N N N 12.886 -2.805 7.644 -8.028 -1.225 0.174 H31 0H3 61 0H3 H29 H29 H 0 1 N N N 14.667 -2.803 7.877 -7.802 -2.121 -1.348 H29 0H3 62 0H3 H30 H30 H 0 1 N N N 13.808 -4.342 7.527 -9.020 -2.663 -0.168 H30 0H3 63 # 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 0H3 C17 C16 SING N N 1 0H3 C23 O4 SING N N 2 0H3 C15 C16 SING N N 3 0H3 C15 O3 SING N N 4 0H3 N5 C22 DOUB Y N 5 0H3 N5 C20 SING Y N 6 0H3 C14 O3 SING N N 7 0H3 C14 C13 SING N N 8 0H3 O4 C22 SING N N 9 0H3 C22 C21 SING Y N 10 0H3 C20 C18 DOUB Y N 11 0H3 C13 N3 SING N N 12 0H3 C21 C19 DOUB Y N 13 0H3 C18 C19 SING Y N 14 0H3 C18 C7 SING N N 15 0H3 C8 C7 DOUB Y N 16 0H3 C8 C10 SING Y N 17 0H3 N3 C10 SING N N 18 0H3 N3 C11 SING N N 19 0H3 O2 C11 DOUB N N 20 0H3 C7 N2 SING Y N 21 0H3 C10 C9 DOUB Y N 22 0H3 C11 N4 SING N N 23 0H3 N2 C6 DOUB Y N 24 0H3 C9 C6 SING Y N 25 0H3 C9 C12 SING N N 26 0H3 N4 C12 DOUB N N 27 0H3 C12 N1 SING N N 28 0H3 N1 C5 SING N N 29 0H3 C4 C1 SING N N 30 0H3 C5 C2 SING N N 31 0H3 C2 O1 SING N N 32 0H3 O1 C1 SING N N 33 0H3 C1 C3 SING N N 34 0H3 C4 H8 SING N N 35 0H3 C4 H9 SING N N 36 0H3 C4 H7 SING N N 37 0H3 C6 H12 SING N N 38 0H3 C13 H15 SING N N 39 0H3 C13 H16 SING N N 40 0H3 C20 H27 SING N N 41 0H3 C21 H28 SING N N 42 0H3 C8 H14 SING N N 43 0H3 C16 H22 SING N N 44 0H3 C16 H21 SING N N 45 0H3 C19 H26 SING N N 46 0H3 C1 H1 SING N N 47 0H3 C2 H3 SING N N 48 0H3 C2 H2 SING N N 49 0H3 C3 H5 SING N N 50 0H3 C3 H6 SING N N 51 0H3 C3 H4 SING N N 52 0H3 C5 H11 SING N N 53 0H3 C5 H10 SING N N 54 0H3 N1 H13 SING N N 55 0H3 C14 H18 SING N N 56 0H3 C14 H17 SING N N 57 0H3 C15 H19 SING N N 58 0H3 C15 H20 SING N N 59 0H3 C17 H25 SING N N 60 0H3 C17 H24 SING N N 61 0H3 C17 H23 SING N N 62 0H3 C23 H31 SING N N 63 0H3 C23 H29 SING N N 64 0H3 C23 H30 SING N N 65 # 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 0H3 SMILES ACDLabs 12.01 "O=C2N=C(c1cnc(cc1N2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C" 0H3 InChI InChI 1.03 "InChI=1S/C23H31N5O4/c1-5-10-31-12-9-28-20-13-19(17-6-7-21(30-4)26-14-17)25-15-18(20)22(27-23(28)29)24-8-11-32-16(2)3/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,27,29)" 0H3 InChIKey InChI 1.03 WVANLBXFBJNOKP-UHFFFAOYSA-N 0H3 SMILES_CANONICAL CACTVS 3.370 "CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3" 0H3 SMILES CACTVS 3.370 "CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3" 0H3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOCCN1c2cc(ncc2C(=NC1=O)NCCOC(C)C)c3ccc(nc3)OC" 0H3 SMILES "OpenEye OEToolkits" 1.7.6 "CCCOCCN1c2cc(ncc2C(=NC1=O)NCCOC(C)C)c3ccc(nc3)OC" # 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 0H3 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one" 0H3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(6-methoxypyridin-3-yl)-4-(2-propan-2-yloxyethylamino)-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2-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 0H3 "Create component" 2012-01-17 RCSB #