data_D2Q # _chem_comp.id D2Q _chem_comp.name "ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 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 439.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D2Q _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 3NZD _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 D2Q C1 C1 C 0 1 N N N -5.422 -1.808 -1.091 -9.021 -1.264 -0.545 C1 D2Q 1 D2Q C2 C2 C 0 1 N N N -6.869 -1.482 -1.347 -10.015 -2.321 -0.057 C2 D2Q 2 D2Q C3 C3 C 0 1 N N N -6.605 -6.181 0.473 -4.483 0.372 -0.049 C3 D2Q 3 D2Q "C1'" C1* C 0 1 Y N N -10.711 -10.224 1.991 1.311 2.054 0.933 C1* D2Q 4 D2Q "N1'" N1* N 0 1 Y N N -13.902 -11.685 -3.286 3.013 -3.772 -0.569 N1* D2Q 5 D2Q "C2'" "C2'" C 0 1 Y N N -15.123 -12.180 -3.417 4.258 -3.982 -0.952 "C2'" D2Q 6 D2Q "C2'A" C2* C 0 0 Y N N -9.394 -9.866 1.845 0.051 2.111 0.359 C2* D2Q 7 D2Q "N2'" N2* N 0 1 N N N -15.516 -12.668 -4.589 4.565 -5.175 -1.577 N2* D2Q 8 D2Q "O2'" O2* O 0 1 N N N -9.048 -8.723 1.183 -0.905 1.215 0.725 O2* D2Q 9 D2Q C21 C21 C 0 1 N N N -7.626 -8.435 1.217 -2.181 1.332 0.093 C21 D2Q 10 D2Q C26 C26 C 0 1 N N N -7.453 -7.405 0.117 -3.117 0.247 0.629 C26 D2Q 11 D2Q "C3'" C3* C 0 1 Y N N -8.429 -10.689 2.391 -0.236 3.082 -0.590 C3* D2Q 12 D2Q "N3'" N3* N 0 1 Y N N -15.935 -12.192 -2.357 5.231 -3.095 -0.762 N3* D2Q 13 D2Q "C4'" "C4'" C 0 1 Y N N -15.580 -11.693 -1.167 4.997 -1.933 -0.169 "C4'" D2Q 14 D2Q "C4'A" C4* C 0 0 Y N N -8.781 -11.847 3.068 0.734 3.991 -0.962 C4* D2Q 15 D2Q "N4'" N4* N 0 1 N N N -16.458 -11.741 -0.178 6.010 -1.020 0.023 N4* D2Q 16 D2Q C44 C44 C 0 1 N N N -6.329 -5.330 -0.768 -5.419 -0.713 0.487 C44 D2Q 17 D2Q C45 C45 C 0 1 N N N -5.448 -4.076 -0.536 -6.765 -0.590 -0.180 C45 D2Q 18 D2Q O46 O46 O 0 1 N N N -4.795 -3.930 0.499 -6.956 0.277 -0.999 O46 D2Q 19 D2Q O47 O47 O 0 1 N N N -5.340 -3.152 -1.546 -7.752 -1.442 0.137 O47 D2Q 20 D2Q C4A C4A C 0 1 Y N N -14.302 -11.159 -1.013 3.676 -1.654 0.263 C4A D2Q 21 D2Q "C5'" "C5'" C 0 1 Y N N -13.816 -10.593 0.161 3.339 -0.454 0.898 "C5'" D2Q 22 D2Q "C5'A" C5* C 0 0 Y N N -10.121 -12.234 3.221 1.995 3.934 -0.387 C5* D2Q 23 D2Q "O5'" O5* O 0 1 N N N -10.620 -13.349 3.878 2.950 4.830 -0.754 O5* D2Q 24 D2Q C51 C51 C 0 1 N N N -14.618 -10.518 1.424 4.377 0.608 1.153 C51 D2Q 25 D2Q C5A C5A C 0 1 N N N -10.022 -14.671 4.423 2.585 5.802 -1.736 C5A D2Q 26 D2Q "C6'" "C6'" C 0 1 Y N N -12.524 -10.094 0.214 2.035 -0.272 1.281 "C6'" D2Q 27 D2Q "C6'A" C6* C 0 0 Y N N -11.052 -11.375 2.675 2.282 2.964 0.561 C6* D2Q 28 D2Q C61 C61 C 0 1 N N N -11.884 -9.436 1.448 1.621 1.003 1.969 C61 D2Q 29 D2Q "C7'" C7* C 0 1 Y N N -11.782 -10.164 -0.932 1.097 -1.266 1.035 C7* D2Q 30 D2Q "N8'" N8* N 0 1 Y N N -12.252 -10.684 -2.034 1.421 -2.391 0.437 N8* D2Q 31 D2Q C8A C8A C 0 1 Y N N -13.479 -11.173 -2.132 2.671 -2.628 0.041 C8A D2Q 32 D2Q H1 H1 H 0 1 N N N -4.744 -1.142 -1.644 -8.875 -1.372 -1.619 H1 D2Q 33 D2Q H1A H1A H 0 1 N N N -5.159 -1.715 -0.027 -9.413 -0.270 -0.329 H1A D2Q 34 D2Q H2 H2 H 0 1 N N N -7.073 -0.448 -1.033 -10.161 -2.213 1.018 H2 D2Q 35 D2Q H2A H2A H 0 1 N N N -7.084 -1.589 -2.420 -10.968 -2.187 -0.569 H2A D2Q 36 D2Q H2B H2B H 0 1 N N N -7.507 -2.172 -0.775 -9.623 -3.315 -0.272 H2B D2Q 37 D2Q H3 H3 H 0 1 N N N -7.147 -5.572 1.212 -4.905 1.354 0.164 H3 D2Q 38 D2Q H3A H3A H 0 1 N N N -5.647 -6.519 0.896 -4.367 0.252 -1.126 H3A D2Q 39 D2Q "HN2'" HN2* H 0 0 N N N -14.773 -12.583 -5.252 3.872 -5.837 -1.727 HN2* D2Q 40 D2Q HN2A HN2A H 0 0 N N N -15.760 -13.632 -4.484 5.474 -5.351 -1.867 HN2A D2Q 41 D2Q H21 H21 H 0 1 N N N -7.317 -8.038 2.195 -2.603 2.314 0.306 H21 D2Q 42 D2Q H21A H21A H 0 0 N N N -7.026 -9.337 1.025 -2.065 1.212 -0.984 H21A D2Q 43 D2Q H26 H26 H 0 1 N N N -8.456 -7.042 -0.154 -3.233 0.367 1.706 H26 D2Q 44 D2Q H26A H26A H 0 0 N N N -6.964 -7.908 -0.730 -2.694 -0.735 0.416 H26A D2Q 45 D2Q "H3'" H3* H 0 1 N N N -7.386 -10.427 2.289 -1.218 3.126 -1.037 H3* D2Q 46 D2Q "H4'" H4* H 0 1 N N N -8.003 -12.467 3.489 0.510 4.747 -1.701 H4* D2Q 47 D2Q "HN4'" HN4* H 0 0 N N N -17.301 -12.171 -0.501 5.846 -0.075 -0.124 HN4* D2Q 48 D2Q HN4A HN4A H 0 0 N N N -16.080 -12.275 0.578 6.888 -1.322 0.304 HN4A D2Q 49 D2Q H44 H44 H 0 1 N N N -5.810 -5.968 -1.498 -4.997 -1.695 0.275 H44 D2Q 50 D2Q H44A H44A H 0 0 N N N -7.299 -4.985 -1.155 -5.535 -0.593 1.565 H44A D2Q 51 D2Q H51 H51 H 0 1 N N N -14.455 -11.430 2.017 4.509 1.210 0.254 H51 D2Q 52 D2Q H51A H51A H 0 0 N N N -14.302 -9.640 2.007 4.050 1.247 1.974 H51A D2Q 53 D2Q H51B H51B H 0 0 N N N -15.686 -10.429 1.175 5.324 0.135 1.416 H51B D2Q 54 D2Q H5A H5A H 0 1 N N N -10.820 -15.273 4.882 3.436 6.453 -1.936 H5A D2Q 55 D2Q H5AA H5AA H 0 0 N N N -9.566 -15.235 3.596 2.290 5.297 -2.655 H5AA D2Q 56 D2Q H5AB H5AB H 0 0 N N N -9.255 -14.443 5.178 1.752 6.398 -1.365 H5AB D2Q 57 D2Q "H6'" H6* H 0 1 N N N -12.099 -11.614 2.788 3.264 2.920 1.008 H6* D2Q 58 D2Q H61 H61 H 0 1 N N N -12.647 -9.362 2.237 2.432 1.352 2.608 H61 D2Q 59 D2Q H61A H61A H 0 0 N N N -11.527 -8.436 1.162 0.734 0.818 2.575 H61A D2Q 60 D2Q "H7'" H7* H 0 1 N N N -10.774 -9.777 -0.926 0.073 -1.110 1.342 H7* D2Q 61 # 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 D2Q C1 C2 SING N N 1 D2Q C1 O47 SING N N 2 D2Q C3 C26 SING N N 3 D2Q C3 C44 SING N N 4 D2Q "C1'" "C2'A" DOUB Y N 5 D2Q "C1'" "C6'A" SING Y N 6 D2Q "C1'" C61 SING N N 7 D2Q "N1'" "C2'" DOUB Y N 8 D2Q "N1'" C8A SING Y N 9 D2Q "C2'" "N2'" SING N N 10 D2Q "C2'" "N3'" SING Y N 11 D2Q "C2'A" "O2'" SING N N 12 D2Q "C2'A" "C3'" SING Y N 13 D2Q "O2'" C21 SING N N 14 D2Q C21 C26 SING N N 15 D2Q "C3'" "C4'A" DOUB Y N 16 D2Q "N3'" "C4'" DOUB Y N 17 D2Q "C4'" "N4'" SING N N 18 D2Q "C4'" C4A SING Y N 19 D2Q "C4'A" "C5'A" SING Y N 20 D2Q C44 C45 SING N N 21 D2Q C45 O46 DOUB N N 22 D2Q C45 O47 SING N N 23 D2Q C4A "C5'" DOUB Y N 24 D2Q C4A C8A SING Y N 25 D2Q "C5'" C51 SING N N 26 D2Q "C5'" "C6'" SING Y N 27 D2Q "C5'A" "O5'" SING N N 28 D2Q "C5'A" "C6'A" DOUB Y N 29 D2Q "O5'" C5A SING N N 30 D2Q "C6'" C61 SING N N 31 D2Q "C6'" "C7'" DOUB Y N 32 D2Q "C7'" "N8'" SING Y N 33 D2Q "N8'" C8A DOUB Y N 34 D2Q C1 H1 SING N N 35 D2Q C1 H1A SING N N 36 D2Q C2 H2 SING N N 37 D2Q C2 H2A SING N N 38 D2Q C2 H2B SING N N 39 D2Q C3 H3 SING N N 40 D2Q C3 H3A SING N N 41 D2Q "N2'" "HN2'" SING N N 42 D2Q "N2'" HN2A SING N N 43 D2Q C21 H21 SING N N 44 D2Q C21 H21A SING N N 45 D2Q C26 H26 SING N N 46 D2Q C26 H26A SING N N 47 D2Q "C3'" "H3'" SING N N 48 D2Q "C4'A" "H4'" SING N N 49 D2Q "N4'" "HN4'" SING N N 50 D2Q "N4'" HN4A SING N N 51 D2Q C44 H44 SING N N 52 D2Q C44 H44A SING N N 53 D2Q C51 H51 SING N N 54 D2Q C51 H51A SING N N 55 D2Q C51 H51B SING N N 56 D2Q C5A H5A SING N N 57 D2Q C5A H5AA SING N N 58 D2Q C5A H5AB SING N N 59 D2Q "C6'A" "H6'" SING N N 60 D2Q C61 H61 SING N N 61 D2Q C61 H61A SING N N 62 D2Q "C7'" "H7'" SING N N 63 # 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 D2Q SMILES ACDLabs 12.01 "O=C(OCC)CCCCOc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C" D2Q SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C" D2Q SMILES CACTVS 3.370 "CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C" D2Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC" D2Q SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC" D2Q InChI InChI 1.03 "InChI=1S/C23H29N5O4/c1-4-31-19(29)7-5-6-10-32-18-9-8-17(30-3)12-15(18)11-16-13-26-22-20(14(16)2)21(24)27-23(25)28-22/h8-9,12-13H,4-7,10-11H2,1-3H3,(H4,24,25,26,27,28)" D2Q InChIKey InChI 1.03 BHQORMWWDFDSIW-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 D2Q "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate" D2Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "ethyl 5-[2-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenoxy]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D2Q "Create component" 2010-07-19 RCSB D2Q "Modify aromatic_flag" 2011-06-04 RCSB D2Q "Modify descriptor" 2011-06-04 RCSB #