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 
# 
