data_5NW # _chem_comp.id 5NW _chem_comp.name "N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-28 _chem_comp.pdbx_modified_date 2016-04-15 _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 417.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NW _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 5EH0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5NW C1 C1 C 0 1 Y N N 1.095 -33.566 -11.999 -2.269 2.508 0.425 C1 5NW 1 5NW N5 N1 N 0 1 Y N N 2.212 -35.406 -13.796 -4.986 2.195 0.238 N5 5NW 2 5NW C6 C2 C 0 1 Y N N -1.827 -38.410 -9.069 3.422 0.763 -0.500 C6 5NW 3 5NW C7 C3 C 0 1 Y N N -2.021 -38.724 -7.729 4.257 -0.286 -0.123 C7 5NW 4 5NW C8 C4 C 0 1 Y N N -1.868 -37.732 -6.767 3.708 -1.497 0.294 C8 5NW 5 5NW C9 C5 C 0 1 Y N N -1.541 -36.442 -7.148 2.334 -1.654 0.331 C9 5NW 6 5NW C10 C6 C 0 1 N N N -1.537 -35.623 -4.892 2.707 -3.870 1.110 C10 5NW 7 5NW C11 C7 C 0 1 Y N N -2.427 -40.092 -7.313 5.731 -0.115 -0.164 C11 5NW 8 5NW C12 C8 C 0 1 Y N N -3.264 -40.433 -6.197 6.692 -1.083 0.186 C12 5NW 9 5NW C13 C9 C 0 1 Y N N -2.112 -41.289 -7.904 6.401 1.008 -0.555 C13 5NW 10 5NW C15 C10 C 0 1 Y N N 1.855 -33.151 -13.117 -3.135 3.606 0.562 C15 5NW 11 5NW C18 C11 C 0 1 N N N 1.903 -38.168 -13.473 -6.284 -0.225 -0.225 C18 5NW 12 5NW C19 C12 C 0 1 N N N 1.040 -39.446 -13.527 -6.670 -1.683 -0.483 C19 5NW 13 5NW C20 C13 C 0 1 N N N -0.276 -39.147 -14.235 -6.035 -2.155 -1.793 C20 5NW 14 5NW C21 C14 C 0 1 N N N 0.750 -39.923 -12.109 -6.169 -2.555 0.670 C21 5NW 15 5NW C22 C15 C 0 1 N N N 1.782 -40.541 -14.285 -8.192 -1.797 -0.585 C22 5NW 16 5NW N6 N2 N 0 1 N N N 1.332 -37.187 -12.559 -4.826 -0.116 -0.128 N6 5NW 17 5NW C17 C16 C 0 1 Y N N 1.503 -35.842 -12.752 -4.237 1.117 0.104 C17 5NW 18 5NW C16 C17 C 0 1 Y N N 2.372 -34.085 -13.957 -4.477 3.399 0.461 C16 5NW 19 5NW C C18 C 0 1 Y N N 0.891 -34.949 -11.779 -2.832 1.229 0.187 C 5NW 20 5NW N1 N3 N 0 1 Y N N 0.167 -35.419 -10.727 -2.015 0.182 0.050 N1 5NW 21 5NW C3 C19 C 0 1 Y N N -0.344 -34.381 -9.897 -0.708 0.346 0.137 C3 5NW 22 5NW N N4 N 0 1 Y N N -0.200 -33.054 -10.026 -0.145 1.533 0.360 N 5NW 23 5NW C2 C20 C 0 1 Y N N 0.511 -32.681 -11.066 -0.870 2.622 0.507 C2 5NW 24 5NW N2 N5 N 0 1 N N N -1.070 -34.810 -8.837 0.111 -0.760 -0.010 N2 5NW 25 5NW C4 C21 C 0 1 Y N N -1.362 -36.125 -8.495 1.502 -0.602 -0.047 C4 5NW 26 5NW O O1 O 0 1 N N N -1.369 -35.390 -6.290 1.795 -2.835 0.737 O 5NW 27 5NW C5 C22 C 0 1 Y N N -1.501 -37.125 -9.453 2.052 0.605 -0.457 C5 5NW 28 5NW N4 N6 N 0 1 Y N N -2.716 -42.251 -7.197 7.722 0.753 -0.447 N4 5NW 29 5NW C14 C23 C 0 1 N N N -2.679 -43.688 -7.437 8.805 1.686 -0.765 C14 5NW 30 5NW N3 N7 N 0 1 Y N N -3.434 -41.742 -6.135 7.877 -0.559 0.017 N3 5NW 31 5NW H1 H1 H 0 1 N N N -1.933 -39.180 -9.818 3.847 1.702 -0.823 H1 5NW 32 5NW H2 H2 H 0 1 N N N -2.004 -37.968 -5.722 4.353 -2.312 0.587 H2 5NW 33 5NW H3 H3 H 0 1 N N N -1.367 -34.687 -4.341 2.147 -4.755 1.413 H3 5NW 34 5NW H4 H4 H 0 1 N N N -2.560 -35.980 -4.700 3.345 -4.116 0.262 H4 5NW 35 5NW H5 H5 H 0 1 N N N -0.815 -36.382 -4.557 3.323 -3.529 1.942 H5 5NW 36 5NW H6 H6 H 0 1 N N N -3.693 -39.721 -5.507 6.485 -2.084 0.534 H6 5NW 37 5NW H7 H7 H 0 1 N N N -1.492 -41.429 -8.777 5.956 1.933 -0.889 H7 5NW 38 5NW H8 H8 H 0 1 N N N 2.023 -32.100 -13.301 -2.743 4.596 0.744 H8 5NW 39 5NW H9 H9 H 0 1 N N N 2.914 -38.432 -13.131 -6.641 0.396 -1.047 H9 5NW 40 5NW H10 H10 H 0 1 N N N 1.960 -37.730 -14.480 -6.736 0.111 0.707 H10 5NW 41 5NW H11 H11 H 0 1 N N N -0.814 -38.357 -13.691 -4.950 -2.074 -1.720 H11 5NW 42 5NW H12 H12 H 0 1 N N N -0.071 -38.810 -15.262 -6.310 -3.194 -1.976 H12 5NW 43 5NW H13 H13 H 0 1 N N N -0.892 -40.058 -14.263 -6.392 -1.534 -2.614 H13 5NW 44 5NW H14 H14 H 0 1 N N N 0.214 -39.135 -11.559 -6.622 -2.218 1.603 H14 5NW 45 5NW H15 H15 H 0 1 N N N 0.129 -40.830 -12.147 -6.444 -3.593 0.487 H15 5NW 46 5NW H16 H16 H 0 1 N N N 1.697 -40.148 -11.597 -5.084 -2.474 0.743 H16 5NW 47 5NW H17 H17 H 0 1 N N N 2.733 -40.760 -13.777 -8.549 -1.176 -1.406 H17 5NW 48 5NW H18 H18 H 0 1 N N N 1.164 -41.450 -14.313 -8.467 -2.836 -0.768 H18 5NW 49 5NW H19 H19 H 0 1 N N N 1.985 -40.203 -15.312 -8.645 -1.461 0.348 H19 5NW 50 5NW H20 H20 H 0 1 N N N 0.345 -37.348 -12.554 -4.273 -0.907 -0.226 H20 5NW 51 5NW H21 H21 H 0 1 N N N 2.946 -33.743 -14.805 -5.147 4.240 0.565 H21 5NW 52 5NW H22 H22 H 0 1 N N N 0.659 -31.622 -11.218 -0.402 3.579 0.687 H22 5NW 53 5NW H23 H23 H 0 1 N N N -1.437 -34.102 -8.234 -0.278 -1.645 -0.086 H23 5NW 54 5NW H24 H24 H 0 1 N N N -1.354 -36.895 -10.498 1.406 1.420 -0.750 H24 5NW 55 5NW H25 H25 H 0 1 N N N -3.279 -44.203 -6.673 9.062 2.261 0.124 H25 5NW 56 5NW H26 H26 H 0 1 N N N -3.091 -43.904 -8.434 9.679 1.127 -1.101 H26 5NW 57 5NW H27 H27 H 0 1 N N N -1.639 -44.041 -7.386 8.482 2.363 -1.555 H27 5NW 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 5NW C22 C19 SING N N 1 5NW C20 C19 SING N N 2 5NW C16 N5 DOUB Y N 3 5NW C16 C15 SING Y N 4 5NW N5 C17 SING Y N 5 5NW C19 C18 SING N N 6 5NW C19 C21 SING N N 7 5NW C18 N6 SING N N 8 5NW C15 C1 DOUB Y N 9 5NW C17 N6 SING N N 10 5NW C17 C DOUB Y N 11 5NW C1 C SING Y N 12 5NW C1 C2 SING Y N 13 5NW C N1 SING Y N 14 5NW C2 N DOUB Y N 15 5NW N1 C3 DOUB Y N 16 5NW N C3 SING Y N 17 5NW C3 N2 SING N N 18 5NW C5 C6 DOUB Y N 19 5NW C5 C4 SING Y N 20 5NW C6 C7 SING Y N 21 5NW N2 C4 SING N N 22 5NW C4 C9 DOUB Y N 23 5NW C13 C11 DOUB Y N 24 5NW C13 N4 SING Y N 25 5NW C7 C11 SING N N 26 5NW C7 C8 DOUB Y N 27 5NW C14 N4 SING N N 28 5NW C11 C12 SING Y N 29 5NW N4 N3 SING Y N 30 5NW C9 C8 SING Y N 31 5NW C9 O SING N N 32 5NW O C10 SING N N 33 5NW C12 N3 DOUB Y N 34 5NW C6 H1 SING N N 35 5NW C8 H2 SING N N 36 5NW C10 H3 SING N N 37 5NW C10 H4 SING N N 38 5NW C10 H5 SING N N 39 5NW C12 H6 SING N N 40 5NW C13 H7 SING N N 41 5NW C15 H8 SING N N 42 5NW C18 H9 SING N N 43 5NW C18 H10 SING N N 44 5NW C20 H11 SING N N 45 5NW C20 H12 SING N N 46 5NW C20 H13 SING N N 47 5NW C21 H14 SING N N 48 5NW C21 H15 SING N N 49 5NW C21 H16 SING N N 50 5NW C22 H17 SING N N 51 5NW C22 H18 SING N N 52 5NW C22 H19 SING N N 53 5NW N6 H20 SING N N 54 5NW C16 H21 SING N N 55 5NW C2 H22 SING N N 56 5NW N2 H23 SING N N 57 5NW C5 H24 SING N N 58 5NW C14 H25 SING N N 59 5NW C14 H26 SING N N 60 5NW C14 H27 SING N N 61 # 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 5NW InChI InChI 1.03 "InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)" 5NW InChIKey InChI 1.03 WSTCEYSBWKYEDE-UHFFFAOYSA-N 5NW SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4" 5NW SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4" 5NW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C" 5NW SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C" # 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 5NW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NW "Create component" 2015-10-28 EBI 5NW "Create component" 2015-10-30 EBI 5NW "Initial release" 2016-04-20 RCSB #