data_6XT
# 
_chem_comp.id                                    6XT 
_chem_comp.name                                  "~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-19 
_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                        336.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6XT 
_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        5KWH 
_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 
6XT C1  C1  C 0 1 N N N -13.599 -63.598 35.025 5.676  -1.281 -0.733 C1  6XT 1  
6XT C2  C2  C 0 1 Y N N -14.700 -64.469 34.473 4.195  -1.445 -0.511 C2  6XT 2  
6XT C3  C3  C 0 1 Y N N -14.821 -64.680 33.096 3.583  -2.650 -0.797 C3  6XT 3  
6XT C7  C4  C 0 1 Y N N -15.654 -65.079 35.309 3.447  -0.385 -0.012 C7  6XT 4  
6XT C9  C5  C 0 1 N N N -16.278 -65.409 37.690 3.524  1.665  1.192  C9  6XT 5  
6XT C11 C6  C 0 1 N N N -16.142 -66.791 38.254 4.122  3.029  1.419  C11 6XT 6  
6XT C13 C7  C 0 1 Y N N -18.749 -67.766 33.339 -0.762 -0.836 -0.116 C13 6XT 7  
6XT C14 C8  C 0 1 Y N N -19.511 -68.606 32.487 -2.125 -0.959 0.200  C14 6XT 8  
6XT C15 C9  C 0 1 Y N N -20.609 -69.297 32.967 -2.958 0.100  -0.014 C15 6XT 9  
6XT N18 N1  N 0 1 Y N N -19.045 -67.628 34.640 -0.295 0.295  -0.616 N18 6XT 10 
6XT C19 C10 C 0 1 Y N N -20.736 -68.374 36.371 -0.882 2.614  -1.334 C19 6XT 11 
6XT C20 C11 C 0 1 Y N N -21.798 -69.269 36.223 -2.097 3.287  -1.334 C20 6XT 12 
6XT C24 C12 C 0 1 N N N -22.269 -70.885 29.934 -6.193 -1.230 1.492  C24 6XT 13 
6XT C4  C13 C 0 1 Y N N -15.805 -65.501 32.566 2.225  -2.804 -0.595 C4  6XT 14 
6XT C5  C14 C 0 1 Y N N -16.716 -66.131 33.408 1.470  -1.746 -0.102 C5  6XT 15 
6XT C6  C15 C 0 1 Y N N -16.618 -65.941 34.783 2.083  -0.536 0.193  C6  6XT 16 
6XT N8  N2  N 0 1 N N N -15.413 -65.115 36.697 4.069  0.833  0.283  N8  6XT 17 
6XT O10 O1  O 0 1 N N N -17.150 -64.639 38.062 2.552  1.315  1.828  O10 6XT 18 
6XT N12 N3  N 0 1 N N N -17.695 -66.989 32.848 0.096  -1.902 0.103  N12 6XT 19 
6XT N16 N4  N 0 1 Y N N -20.893 -69.138 34.303 -2.443 1.260  -0.535 N16 6XT 20 
6XT C17 C16 C 0 1 Y N N -20.132 -68.315 35.121 -1.108 1.340  -0.830 C17 6XT 21 
6XT N21 N5  N 0 1 Y N N -21.917 -69.734 34.985 -3.026 2.489  -0.861 N21 6XT 22 
6XT N22 N6  N 0 1 N N N -21.452 -70.129 32.200 -4.301 0.005  0.287  N22 6XT 23 
6XT C23 C17 C 0 1 N N N -21.149 -70.530 30.826 -4.862 -1.271 0.738  C23 6XT 24 
6XT C25 C18 C 0 1 N N N -21.521 -69.623 29.724 -6.142 -1.760 0.057  C25 6XT 25 
6XT H1  H1  H 0 1 N N N -13.947 -62.556 35.077 6.213  -1.566 0.171  H1  6XT 26 
6XT H2  H2  H 0 1 N N N -13.328 -63.945 36.033 5.992  -1.919 -1.559 H2  6XT 27 
6XT H3  H3  H 0 1 N N N -12.719 -63.658 34.367 5.895  -0.241 -0.974 H3  6XT 28 
6XT H4  H4  H 0 1 N N N -14.129 -64.190 32.427 4.167  -3.474 -1.180 H4  6XT 29 
6XT H5  H5  H 0 1 N N N -16.924 -66.958 39.010 4.881  2.968  2.200  H5  6XT 30 
6XT H6  H6  H 0 1 N N N -16.250 -67.529 37.446 4.578  3.384  0.496  H6  6XT 31 
6XT H7  H7  H 0 1 N N N -15.152 -66.901 38.720 3.339  3.722  1.727  H7  6XT 32 
6XT H8  H8  H 0 1 N N N -19.230 -68.707 31.449 -2.509 -1.882 0.609  H8  6XT 33 
6XT H9  H9  H 0 1 N N N -20.446 -67.842 37.265 0.066  3.010  -1.666 H9  6XT 34 
6XT H10 H10 H 0 1 N N N -22.455 -69.553 37.032 -2.252 4.303  -1.667 H10 6XT 35 
6XT H11 H11 H 0 1 N N N -23.302 -70.856 30.310 -6.342 -1.956 2.291  H11 6XT 36 
6XT H12 H12 H 0 1 N N N -22.162 -71.714 29.219 -6.652 -0.255 1.652  H12 6XT 37 
6XT H13 H13 H 0 1 N N N -15.864 -65.652 31.498 1.749  -3.747 -0.820 H13 6XT 38 
6XT H14 H14 H 0 1 N N N -17.291 -66.463 35.447 1.499  0.287  0.576  H14 6XT 39 
6XT H15 H15 H 0 1 N N N -14.481 -64.894 36.983 4.893  1.078  -0.167 H15 6XT 40 
6XT H16 H16 H 0 1 N N N -17.611 -67.055 31.854 -0.256 -2.757 0.398  H16 6XT 41 
6XT H17 H17 H 0 1 N N N -22.336 -69.663 32.161 -4.874 0.783  0.201  H17 6XT 42 
6XT H18 H18 H 0 1 N N N -20.221 -71.104 30.683 -4.134 -2.023 1.043  H18 6XT 43 
6XT H19 H19 H 0 1 N N N -20.858 -69.514 28.853 -6.256 -2.835 -0.087 H19 6XT 44 
6XT H20 H20 H 0 1 N N N -21.999 -68.657 29.944 -6.566 -1.133 -0.727 H20 6XT 45 
# 
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 
6XT C25 C24 SING N N 1  
6XT C25 C23 SING N N 2  
6XT C24 C23 SING N N 3  
6XT C23 N22 SING N N 4  
6XT N22 C15 SING N N 5  
6XT C14 C15 DOUB Y N 6  
6XT C14 C13 SING Y N 7  
6XT C4  C3  DOUB Y N 8  
6XT C4  C5  SING Y N 9  
6XT N12 C13 SING N N 10 
6XT N12 C5  SING N N 11 
6XT C15 N16 SING Y N 12 
6XT C3  C2  SING Y N 13 
6XT C13 N18 DOUB Y N 14 
6XT C5  C6  DOUB Y N 15 
6XT N16 N21 SING Y N 16 
6XT N16 C17 SING Y N 17 
6XT C2  C1  SING N N 18 
6XT C2  C7  DOUB Y N 19 
6XT N18 C17 SING Y N 20 
6XT C6  C7  SING Y N 21 
6XT N21 C20 DOUB Y N 22 
6XT C17 C19 DOUB Y N 23 
6XT C7  N8  SING N N 24 
6XT C20 C19 SING Y N 25 
6XT N8  C9  SING N N 26 
6XT C9  O10 DOUB N N 27 
6XT C9  C11 SING N N 28 
6XT C1  H1  SING N N 29 
6XT C1  H2  SING N N 30 
6XT C1  H3  SING N N 31 
6XT C3  H4  SING N N 32 
6XT C11 H5  SING N N 33 
6XT C11 H6  SING N N 34 
6XT C11 H7  SING N N 35 
6XT C14 H8  SING N N 36 
6XT C19 H9  SING N N 37 
6XT C20 H10 SING N N 38 
6XT C24 H11 SING N N 39 
6XT C24 H12 SING N N 40 
6XT C4  H13 SING N N 41 
6XT C6  H14 SING N N 42 
6XT N8  H15 SING N N 43 
6XT N12 H16 SING N N 44 
6XT N22 H17 SING N N 45 
6XT C23 H18 SING N N 46 
6XT C25 H19 SING N N 47 
6XT C25 H20 SING N N 48 
# 
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 
6XT InChI            InChI                1.03  "InChI=1S/C18H20N6O/c1-11-3-4-14(9-15(11)20-12(2)25)21-16-10-18(22-13-5-6-13)24-17(23-16)7-8-19-24/h3-4,7-10,13,22H,5-6H2,1-2H3,(H,20,25)(H,21,23)" 
6XT InChIKey         InChI                1.03  MEKMMPQBLUKUBS-UHFFFAOYSA-N                                                                                                                         
6XT SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C"                                                                                                          
6XT SMILES           CACTVS               3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C"                                                                                                          
6XT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)ccn3)NC4CC4"                                                                                                        
6XT SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)ccn3)NC4CC4"                                                                                                        
# 
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 
6XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6XT "Create component" 2016-07-19 RCSB 
6XT "Initial release"  2017-10-25 RCSB 
# 
