data_A1N # _chem_comp.id A1N _chem_comp.name "(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2017-10-20 _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 379.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1N _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 5OPB _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 A1N C1 C1 C 0 1 N N N -4.521 -6.011 20.579 5.597 -1.699 1.213 C1 A1N 1 A1N N1 N1 N 0 1 N N N -0.913 -5.000 19.924 3.629 0.297 0.016 N1 A1N 2 A1N O1 O1 O 0 1 N N N -2.940 -4.731 21.728 6.399 0.131 -0.177 O1 A1N 3 A1N C2 C2 C 0 1 N N S -3.054 -5.853 20.875 5.647 -1.064 -0.178 C2 A1N 4 A1N N2 N2 N 0 1 Y N N 2.109 -5.711 17.267 -0.306 0.771 -0.977 N2 A1N 5 A1N O2 O2 O 0 1 N N N 6.818 -6.400 15.011 -5.401 0.741 0.190 O2 A1N 6 A1N C3 C3 C 0 1 N N N -2.202 -5.633 19.654 4.226 -0.843 -0.697 C3 A1N 7 A1N N3 N3 N 0 1 Y N N -0.140 -5.910 17.912 1.847 1.581 -0.845 N3 A1N 8 A1N C4 C4 C 0 1 N N N -0.683 -4.268 21.187 4.386 1.517 -0.298 C4 A1N 9 A1N N4 N4 N 0 1 Y N N 4.053 -3.513 19.348 -0.698 -2.760 -0.184 N4 A1N 10 A1N C5 C5 C 0 1 N N R -1.637 -4.633 22.291 5.827 1.369 0.185 C5 A1N 11 A1N N5 N5 N 0 1 Y N N 5.365 -3.201 19.200 -1.888 -3.464 0.023 N5 A1N 12 A1N C6 C6 C 0 1 N N N -1.685 -3.605 23.400 5.889 1.592 1.699 C6 A1N 13 A1N C7 C7 C 0 1 Y N N 0.128 -5.150 18.998 2.291 0.443 -0.316 C7 A1N 14 A1N C8 C8 C 0 1 Y N N 1.367 -4.624 19.196 1.391 -0.598 -0.099 C8 A1N 15 A1N C9 C9 C 0 1 Y N N 2.377 -4.923 18.312 0.057 -0.400 -0.451 C9 A1N 16 A1N C10 C10 C 0 1 Y N N 0.881 -6.113 17.090 0.577 1.730 -1.165 C10 A1N 17 A1N C11 C11 C 0 1 Y N N 3.734 -4.432 18.446 -0.943 -1.473 -0.243 C11 A1N 18 A1N C12 C12 C 0 1 Y N N 5.927 -3.930 18.206 -2.933 -2.575 0.098 C12 A1N 19 A1N C13 C13 C 0 1 Y N N 7.214 -3.906 17.694 -4.305 -2.721 0.290 C13 A1N 20 A1N C14 C14 C 0 1 Y N N 7.471 -4.767 16.632 -5.112 -1.620 0.318 C14 A1N 21 A1N C15 C15 C 0 1 Y N N 6.461 -5.586 16.108 -4.580 -0.342 0.158 C15 A1N 22 A1N C16 C16 C 0 1 N N N 5.792 -6.849 14.134 -4.781 2.027 0.131 C16 A1N 23 A1N C17 C17 C 0 1 N N N 5.145 -5.724 13.378 -4.364 2.495 -1.265 C17 A1N 24 A1N C18 C18 C 0 1 N N N 6.191 -8.154 13.585 -5.265 3.092 1.117 C18 A1N 25 A1N C19 C19 C 0 1 N N N 5.002 -8.057 14.473 -3.895 2.440 1.308 C19 A1N 26 A1N C20 C20 C 0 1 Y N N 5.175 -5.585 16.589 -3.224 -0.171 -0.032 C20 A1N 27 A1N C21 C21 C 0 1 Y N N 4.892 -4.738 17.679 -2.387 -1.289 -0.065 C21 A1N 28 A1N H1 H1 H 0 1 N N N -5.071 -6.167 21.519 5.137 -1.002 1.914 H1 A1N 29 A1N H2 H2 H 0 1 N N N -4.895 -5.103 20.082 5.010 -2.616 1.174 H2 A1N 30 A1N H3 H3 H 0 1 N N N -4.670 -6.878 19.919 6.610 -1.930 1.543 H3 A1N 31 A1N H4 H4 H 0 1 N N N -2.700 -6.756 21.394 6.140 -1.785 -0.854 H4 A1N 32 A1N H5 H5 H 0 1 N N N -2.760 -4.992 18.956 3.627 -1.736 -0.518 H5 A1N 33 A1N H6 H6 H 0 1 N N N -2.014 -6.610 19.185 4.253 -0.630 -1.765 H6 A1N 34 A1N H7 H7 H 0 1 N N N 0.340 -4.483 21.529 4.377 1.680 -1.377 H7 A1N 35 A1N H8 H8 H 0 1 N N N -0.784 -3.191 20.985 3.919 2.371 0.197 H8 A1N 36 A1N H10 H10 H 0 1 N N N -1.336 -5.601 22.717 6.420 2.175 -0.287 H10 A1N 37 A1N H11 H11 H 0 1 N N N -2.398 -3.931 24.172 6.930 1.584 2.025 H11 A1N 38 A1N H12 H12 H 0 1 N N N -0.685 -3.500 23.846 5.439 2.555 1.943 H12 A1N 39 A1N H13 H13 H 0 1 N N N -2.007 -2.637 22.989 5.344 0.797 2.207 H13 A1N 40 A1N H14 H14 H 0 1 N N N 1.556 -3.977 20.040 1.719 -1.534 0.329 H14 A1N 41 A1N H15 H15 H 0 1 N N N 0.675 -6.666 16.185 0.251 2.666 -1.593 H15 A1N 42 A1N H16 H16 H 0 1 N N N 7.976 -3.255 18.097 -4.730 -3.705 0.416 H16 A1N 43 A1N H17 H17 H 0 1 N N N 8.462 -4.805 16.205 -6.175 -1.741 0.466 H17 A1N 44 A1N H18 H18 H 0 1 N N N 4.967 -4.879 14.059 -3.338 2.182 -1.462 H18 A1N 45 A1N H19 H19 H 0 1 N N N 5.807 -5.403 12.561 -5.027 2.053 -2.010 H19 A1N 46 A1N H20 H20 H 0 1 N N N 4.187 -6.066 12.960 -4.429 3.581 -1.319 H20 A1N 47 A1N H21 H21 H 0 1 N N N 6.061 -8.362 12.513 -5.287 4.126 0.771 H21 A1N 48 A1N H22 H22 H 0 1 N N N 7.107 -8.645 13.945 -6.057 2.811 1.811 H22 A1N 49 A1N H23 H23 H 0 1 N N N 3.992 -8.190 14.059 -3.785 1.730 2.128 H23 A1N 50 A1N H24 H24 H 0 1 N N N 5.038 -8.472 15.491 -3.014 3.044 1.088 H24 A1N 51 A1N H25 H25 H 0 1 N N N 4.411 -6.209 16.149 -2.813 0.821 -0.155 H25 A1N 52 A1N H9 H9 H 0 1 N N N 5.852 -2.523 19.751 -1.965 -4.427 0.101 H9 A1N 53 # 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 A1N C17 C16 SING N N 1 A1N C18 C16 SING N N 2 A1N C18 C19 SING N N 3 A1N C16 C19 SING N N 4 A1N C16 O2 SING N N 5 A1N O2 C15 SING N N 6 A1N C15 C20 DOUB Y N 7 A1N C15 C14 SING Y N 8 A1N C20 C21 SING Y N 9 A1N C14 C13 DOUB Y N 10 A1N C10 N2 DOUB Y N 11 A1N C10 N3 SING Y N 12 A1N N2 C9 SING Y N 13 A1N C21 C12 DOUB Y N 14 A1N C21 C11 SING Y N 15 A1N C13 C12 SING Y N 16 A1N N3 C7 DOUB Y N 17 A1N C12 N5 SING Y N 18 A1N C9 C11 SING N N 19 A1N C9 C8 DOUB Y N 20 A1N C11 N4 DOUB Y N 21 A1N C7 C8 SING Y N 22 A1N C7 N1 SING N N 23 A1N N5 N4 SING Y N 24 A1N C3 N1 SING N N 25 A1N C3 C2 SING N N 26 A1N N1 C4 SING N N 27 A1N C1 C2 SING N N 28 A1N C2 O1 SING N N 29 A1N C4 C5 SING N N 30 A1N O1 C5 SING N N 31 A1N C5 C6 SING N N 32 A1N C1 H1 SING N N 33 A1N C1 H2 SING N N 34 A1N C1 H3 SING N N 35 A1N C2 H4 SING N N 36 A1N C3 H5 SING N N 37 A1N C3 H6 SING N N 38 A1N C4 H7 SING N N 39 A1N C4 H8 SING N N 40 A1N C5 H10 SING N N 41 A1N C6 H11 SING N N 42 A1N C6 H12 SING N N 43 A1N C6 H13 SING N N 44 A1N C8 H14 SING N N 45 A1N C10 H15 SING N N 46 A1N C13 H16 SING N N 47 A1N C14 H17 SING N N 48 A1N C17 H18 SING N N 49 A1N C17 H19 SING N N 50 A1N C17 H20 SING N N 51 A1N C18 H21 SING N N 52 A1N C18 H22 SING N N 53 A1N C19 H23 SING N N 54 A1N C19 H24 SING N N 55 A1N C20 H25 SING N N 56 A1N N5 H9 SING N N 57 # 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 A1N InChI InChI 1.03 "InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+" A1N InChIKey InChI 1.03 ATUUNJCZCOMUKD-OKILXGFUSA-N A1N SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34" A1N SMILES CACTVS 3.385 "C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34" A1N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C" A1N SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CC(O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)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 A1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1N "Create component" 2017-08-09 EBI A1N "Initial release" 2017-10-25 RCSB #