data_D2K # _chem_comp.id D2K _chem_comp.name "ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 425.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D2K _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 3NZ9 _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 D2K N1 N1 N 0 1 Y N N 10.277 -1.802 13.016 -4.872 -3.290 -0.330 N1 D2K 1 D2K C2 C2 C 0 1 Y N N 10.541 -2.643 12.012 -5.768 -2.666 -1.089 C2 D2K 2 D2K N3 N3 N 0 1 Y N N 11.610 -2.421 11.243 -5.835 -1.351 -1.183 N3 D2K 3 D2K C4 C4 C 0 1 Y N N 12.387 -1.336 11.452 -4.983 -0.575 -0.499 C4 D2K 4 D2K C5 C5 C 0 1 Y N N 12.087 -0.398 12.469 -4.012 -1.198 0.323 C5 D2K 5 D2K C6 C6 C 0 1 Y N N 10.967 -0.691 13.309 -3.985 -2.613 0.386 C6 D2K 6 D2K CAA CAA C 0 1 N N N 15.012 4.754 2.125 10.401 -1.711 -1.040 CAA D2K 7 D2K CAB CAB C 0 1 N N N 16.329 2.269 14.335 -1.834 4.771 -1.388 CAB D2K 8 D2K CAC CAC C 0 1 N N N 12.784 1.848 13.605 -2.064 -1.027 1.930 CAC D2K 9 D2K NAD NAD N 0 1 N N N 9.758 -3.754 11.790 -6.667 -3.427 -1.812 NAD D2K 10 D2K NAE NAE N 0 1 N N N 10.567 0.042 14.362 -3.061 -3.268 1.169 NAE D2K 11 D2K OAF OAF O 0 1 N N N 14.118 5.380 6.061 6.707 -1.733 0.790 OAF D2K 12 D2K CAG CAG C 0 1 Y N N 18.791 1.729 10.319 1.343 2.339 -0.564 CAG D2K 13 D2K CAH CAH C 0 1 Y N N 18.579 1.480 11.680 0.255 3.150 -0.826 CAH D2K 14 D2K CAI CAI C 0 1 Y N N 14.227 -0.108 10.727 -4.188 1.507 0.098 CAI D2K 15 D2K CAJ CAJ C 0 1 Y N N 16.445 2.186 10.020 0.091 1.213 1.149 CAJ D2K 16 D2K CAK CAK C 0 1 N N N 15.123 3.709 3.256 9.109 -1.882 -0.240 CAK D2K 17 D2K CAL CAL C 0 1 N N N 16.650 3.677 6.576 4.596 -0.199 0.324 CAL D2K 18 D2K CAM CAM C 0 1 N N N 17.169 3.544 7.989 3.507 0.786 -0.105 CAM D2K 19 D2K CAN CAN C 0 1 N N N 15.179 3.313 6.517 5.853 0.032 -0.517 CAN D2K 20 D2K CAO CAO C 0 1 N N N 14.851 2.101 11.853 -2.269 1.856 1.677 CAO D2K 21 D2K NAP NAP N 0 1 Y N N 13.440 -1.192 10.622 -5.030 0.756 -0.576 NAP D2K 22 D2K OAS OAS O 0 1 N N N 17.103 1.352 13.589 -1.986 3.793 -0.356 OAS D2K 23 D2K OAT OAT O 0 1 N N N 14.087 3.944 4.289 8.124 -0.919 -0.699 OAT D2K 24 D2K OAU OAU O 0 1 N N N 17.946 2.319 8.176 2.333 0.570 0.681 OAU D2K 25 D2K CAV CAV C 0 1 N N N 14.454 4.292 5.586 6.926 -0.938 -0.094 CAV D2K 26 D2K CAX CAX C 0 1 Y N N 17.738 2.075 9.498 1.263 1.369 0.424 CAX D2K 27 D2K CAZ CAZ C 0 1 Y N N 12.907 0.732 12.571 -3.113 -0.404 1.044 CAZ D2K 28 D2K CBA CBA C 0 1 Y N N 13.979 0.854 11.700 -3.213 0.957 0.921 CBA D2K 29 D2K CBB CBB C 0 1 Y N N 16.246 1.933 11.368 -0.996 2.024 0.888 CBB D2K 30 D2K CBC CBC C 0 1 Y N N 17.298 1.607 12.228 -0.916 2.995 -0.099 CBC D2K 31 D2K HAA HAA H 0 1 N N N 15.789 4.562 1.370 10.198 -1.875 -2.099 HAA D2K 32 D2K HAAA HAAA H 0 0 N N N 14.019 4.683 1.656 10.786 -0.701 -0.897 HAAA D2K 33 D2K HAAB HAAB H 0 0 N N N 15.149 5.762 2.543 11.141 -2.433 -0.696 HAAB D2K 34 D2K HAB HAB H 0 1 N N N 16.268 1.933 15.381 -1.019 5.447 -1.129 HAB D2K 35 D2K HABA HABA H 0 0 N N N 16.800 3.262 14.297 -1.607 4.272 -2.330 HABA D2K 36 D2K HABB HABB H 0 0 N N N 15.317 2.326 13.909 -2.759 5.338 -1.490 HABB D2K 37 D2K HAC HAC H 0 1 N N N 13.365 1.584 14.501 -1.204 -1.317 1.326 HAC D2K 38 D2K HACA HACA H 0 0 N N N 13.172 2.786 13.180 -1.751 -0.306 2.685 HACA D2K 39 D2K HACB HACB H 0 0 N N N 11.727 1.979 13.879 -2.479 -1.908 2.418 HACB D2K 40 D2K HNAD HNAD H 0 0 N N N 9.027 -3.789 12.472 -6.636 -4.395 -1.758 HNAD D2K 41 D2K HNAA HNAA H 0 0 N N N 9.358 -3.702 10.875 -7.329 -2.993 -2.372 HNAA D2K 42 D2K HNAE HNAE H 0 0 N N N 9.768 -0.387 14.784 -2.143 -2.955 1.201 HNAE D2K 43 D2K HNAB HNAB H 0 0 N N N 11.308 0.096 15.031 -3.328 -4.043 1.689 HNAB D2K 44 D2K HAG HAG H 0 1 N N N 19.787 1.650 9.909 2.253 2.457 -1.133 HAG D2K 45 D2K HAH HAH H 0 1 N N N 19.407 1.189 12.309 0.318 3.905 -1.595 HAH D2K 46 D2K HAI HAI H 0 1 N N N 15.059 0.017 10.050 -4.257 2.582 0.009 HAI D2K 47 D2K HAJ HAJ H 0 1 N N N 15.617 2.464 9.384 0.029 0.457 1.918 HAJ D2K 48 D2K HAK HAK H 0 1 N N N 14.985 2.704 2.831 8.724 -2.892 -0.383 HAK D2K 49 D2K HAKA HAKA H 0 0 N N N 16.117 3.786 3.720 9.313 -1.717 0.818 HAKA D2K 50 D2K HAL HAL H 0 1 N N N 16.779 4.717 6.240 4.830 -0.045 1.378 HAL D2K 51 D2K HALA HALA H 0 0 N N N 17.216 3.001 5.918 4.242 -1.219 0.176 HALA D2K 52 D2K HAM HAM H 0 1 N N N 17.815 4.407 8.208 3.860 1.806 0.043 HAM D2K 53 D2K HAMA HAMA H 0 0 N N N 16.311 3.524 8.678 3.272 0.632 -1.158 HAMA D2K 54 D2K HAN HAN H 0 1 N N N 15.068 2.288 6.132 5.618 -0.122 -1.570 HAN D2K 55 D2K HANA HANA H 0 0 N N N 14.744 3.373 7.526 6.207 1.052 -0.369 HANA D2K 56 D2K HAO HAO H 0 1 N N N 14.386 2.912 11.273 -2.736 2.829 1.827 HAO D2K 57 D2K HAOA HAOA H 0 0 N N N 14.893 2.356 12.922 -2.040 1.410 2.645 HAOA D2K 58 # 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 D2K N1 C2 DOUB Y N 1 D2K N1 C6 SING Y N 2 D2K C2 N3 SING Y N 3 D2K C2 NAD SING N N 4 D2K N3 C4 DOUB Y N 5 D2K C4 C5 SING Y N 6 D2K C4 NAP SING Y N 7 D2K C5 C6 DOUB Y N 8 D2K C5 CAZ SING Y N 9 D2K C6 NAE SING N N 10 D2K CAA CAK SING N N 11 D2K CAB OAS SING N N 12 D2K CAC CAZ SING N N 13 D2K OAF CAV DOUB N N 14 D2K CAG CAH DOUB Y N 15 D2K CAG CAX SING Y N 16 D2K CAH CBC SING Y N 17 D2K CAI NAP DOUB Y N 18 D2K CAI CBA SING Y N 19 D2K CAJ CAX DOUB Y N 20 D2K CAJ CBB SING Y N 21 D2K CAK OAT SING N N 22 D2K CAL CAM SING N N 23 D2K CAL CAN SING N N 24 D2K CAM OAU SING N N 25 D2K CAN CAV SING N N 26 D2K CAO CBA SING N N 27 D2K CAO CBB SING N N 28 D2K OAS CBC SING N N 29 D2K OAT CAV SING N N 30 D2K OAU CAX SING N N 31 D2K CAZ CBA DOUB Y N 32 D2K CBB CBC DOUB Y N 33 D2K CAA HAA SING N N 34 D2K CAA HAAA SING N N 35 D2K CAA HAAB SING N N 36 D2K CAB HAB SING N N 37 D2K CAB HABA SING N N 38 D2K CAB HABB SING N N 39 D2K CAC HAC SING N N 40 D2K CAC HACA SING N N 41 D2K CAC HACB SING N N 42 D2K NAD HNAD SING N N 43 D2K NAD HNAA SING N N 44 D2K NAE HNAE SING N N 45 D2K NAE HNAB SING N N 46 D2K CAG HAG SING N N 47 D2K CAH HAH SING N N 48 D2K CAI HAI SING N N 49 D2K CAJ HAJ SING N N 50 D2K CAK HAK SING N N 51 D2K CAK HAKA SING N N 52 D2K CAL HAL SING N N 53 D2K CAL HALA SING N N 54 D2K CAM HAM SING N N 55 D2K CAM HAMA SING N N 56 D2K CAN HAN SING N N 57 D2K CAN HANA SING N N 58 D2K CAO HAO SING N N 59 D2K CAO HAOA SING N N 60 # 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 D2K SMILES ACDLabs 12.01 "O=C(OCC)CCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C" D2K SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1" D2K SMILES CACTVS 3.370 "CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1" D2K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC" D2K SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC" D2K InChI InChI 1.03 "InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)" D2K InChIKey InChI 1.03 OJXNTDHQQMJPKJ-UHFFFAOYSA-N # 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 D2K "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate" D2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "ethyl 4-[3-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenoxy]butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D2K "Create component" 2010-07-19 RCSB D2K "Modify aromatic_flag" 2011-06-04 RCSB D2K "Modify descriptor" 2011-06-04 RCSB #