data_Q6K
# 
_chem_comp.id                                    Q6K 
_chem_comp.name                                  "~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-05-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        501.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6K 
_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        6Z4B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
Q6K C10 C1  C 0 1 Y N N N N N 44.392 -10.233 -3.453 5.201  0.497  0.301  C10 Q6K 1  
Q6K N12 N1  N 0 1 Y N N N N N 42.719 -12.033 -3.727 2.853  -0.143 0.095  N12 Q6K 2  
Q6K C13 C2  C 0 1 Y N N N N N 41.482 -12.479 -3.859 1.561  0.078  0.278  C13 Q6K 3  
Q6K C15 C3  C 0 1 Y N N N N N 42.206 -14.947 -4.297 -0.722 -0.683 0.089  C15 Q6K 4  
Q6K C20 C4  C 0 1 Y N N N N N 44.009 -17.000 -4.841 -3.431 -0.331 0.583  C20 Q6K 5  
Q6K C22 C5  C 0 1 N N N N N N 45.014 -18.572 -6.491 -5.143 -0.570 2.199  C22 Q6K 6  
Q6K C24 C6  C 0 1 N N N N N N 46.681 -19.097 -3.820 -7.078 -0.451 -0.009 C24 Q6K 7  
Q6K C26 C7  C 0 1 N N N N N N 46.050 -19.796 -1.585 -7.910 -2.609 -0.725 C26 Q6K 8  
Q6K C28 C8  C 0 1 Y N N N N N 44.372 -15.688 -5.143 -2.617 0.772  0.336  C28 Q6K 9  
Q6K C01 C9  C 0 1 N N N N N N 46.923 -7.681  -3.430 8.727  1.351  0.538  C01 Q6K 10 
Q6K C03 C10 C 0 1 Y N N N N N 46.585 -10.095 -3.142 7.197  -0.465 -0.308 C03 Q6K 11 
Q6K C04 C11 C 0 1 Y N N N N N 45.551 -10.997 -3.169 5.809  -0.682 -0.339 C04 Q6K 12 
Q6K C05 C12 C 0 1 Y N N N N N 45.816 -12.371 -2.935 5.297  -1.846 -0.909 C05 Q6K 13 
Q6K C06 C13 C 0 1 Y N N N N N 47.125 -12.785 -2.680 6.150  -2.776 -1.436 C06 Q6K 14 
Q6K C07 C14 C 0 1 Y N N N N N 48.175 -11.860 -2.651 7.522  -2.568 -1.409 C07 Q6K 15 
Q6K C08 C15 C 0 1 Y N N N N N 47.917 -10.516 -2.881 8.048  -1.424 -0.850 C08 Q6K 16 
Q6K C09 C16 C 0 1 Y N N N N N 44.798 -8.902  -3.579 6.224  1.314  0.663  C09 Q6K 17 
Q6K C11 C17 C 0 1 Y N N N N N 42.959 -10.743 -3.600 3.758  0.745  0.506  C11 Q6K 18 
Q6K C16 C18 C 0 1 Y N N N N N 41.853 -16.250 -4.017 -1.535 -1.785 0.346  C16 Q6K 19 
Q6K C18 C19 C 0 1 N N N N N N 40.133 -17.799 -3.580 -1.892 -4.120 0.627  C18 Q6K 20 
Q6K C19 C20 C 0 1 Y N N N N N 42.756 -17.276 -4.293 -2.886 -1.607 0.592  C19 Q6K 21 
Q6K C23 C21 C 0 1 N N N N N N 45.170 -19.094 -4.079 -5.614 -0.867 -0.158 C23 Q6K 22 
Q6K C27 C22 C 0 1 N N N N N N 48.299 -20.029 -2.359 -9.258 -0.624 -1.049 C27 Q6K 23 
Q6K C30 C23 C 0 1 N N N N N N 46.103 -14.060 -6.170 -2.688 2.997  -0.515 C30 Q6K 24 
Q6K C31 C24 C 0 1 N N N N N N 47.480 -13.702 -6.744 -3.334 4.357  -0.580 C31 Q6K 25 
Q6K C32 C25 C 0 1 N N N N N N 48.123 -14.227 -8.035 -2.605 5.219  -1.612 C32 Q6K 26 
Q6K C34 C26 C 0 1 Y N N N N N 43.451 -14.683 -4.846 -1.265 0.593  0.084  C34 Q6K 27 
Q6K C36 C27 C 0 1 Y N N N N N 40.626 -10.338 -3.746 1.962  2.105  1.304  C36 Q6K 28 
Q6K C37 C28 C 0 1 Y N N N N N 41.909 -9.834  -3.603 3.320  1.917  1.135  C37 Q6K 29 
Q6K N02 N2  N 0 1 Y N N N N N 46.096 -8.866  -3.389 7.411  0.751  0.305  N02 Q6K 30 
Q6K N14 N3  N 0 1 N N N N N N 41.213 -13.909 -4.000 0.647  -0.865 -0.161 N14 Q6K 31 
Q6K N21 N4  N 0 1 N N N N N N 44.928 -18.099 -5.117 -4.798 -0.152 0.834  N21 Q6K 32 
Q6K N25 N5  N 0 1 N N N N N N 47.089 -19.233 -2.430 -7.894 -1.166 -1.000 N25 Q6K 33 
Q6K N29 N6  N 0 1 N N N N N N 45.693 -15.388 -5.710 -3.166 2.063  0.332  N29 Q6K 34 
Q6K N35 N7  N 0 1 Y N N N N N 40.453 -11.650 -3.868 1.120  1.178  0.870  N35 Q6K 35 
Q6K O17 O1  O 0 1 N N N N N N 40.589 -16.488 -3.469 -1.000 -3.036 0.355  O17 Q6K 36 
Q6K O33 O2  O 0 1 N N N N N N 45.352 -13.148 -6.109 -1.738 2.742  -1.225 O33 Q6K 37 
Q6K H1  H1  H 0 1 N N N N N N 45.740 -19.396 -6.551 -4.576 0.024  2.915  H1  Q6K 38 
Q6K H2  H2  H 0 1 N N N N N N 44.026 -18.929 -6.818 -6.210 -0.420 2.367  H2  Q6K 39 
Q6K H3  H3  H 0 1 N N N N N N 45.341 -17.748 -7.142 -4.900 -1.625 2.328  H3  Q6K 40 
Q6K H4  H4  H 0 1 N N N N N N 47.117 -19.936 -4.383 -7.426 -0.698 0.994  H4  Q6K 41 
Q6K H5  H5  H 0 1 N N N N N N 47.090 -18.149 -4.200 -7.170 0.623  -0.170 H5  Q6K 42 
Q6K H6  H6  H 0 1 N N N N N N 46.419 -19.873 -0.551 -8.330 -2.786 0.265  H6  Q6K 43 
Q6K H7  H7  H 0 1 N N N N N N 45.164 -19.145 -1.611 -8.521 -3.114 -1.474 H7  Q6K 44 
Q6K H8  H8  H 0 1 N N N N N N 45.780 -20.797 -1.953 -6.893 -2.998 -0.764 H8  Q6K 45 
Q6K H9  H9  H 0 1 N N N N N N 47.970 -7.957  -3.234 9.106  1.032  1.508  H9  Q6K 46 
Q6K H10 H10 H 0 1 N N N N N N 46.846 -7.215  -4.423 9.416  1.032  -0.244 H10 Q6K 47 
Q6K H11 H11 H 0 1 N N N N N N 46.582 -6.969  -2.664 8.638  2.438  0.522  H11 Q6K 48 
Q6K H12 H12 H 0 1 N N N N N N 45.011 -13.091 -2.954 4.231  -2.013 -0.933 H12 Q6K 49 
Q6K H13 H13 H 0 1 N N N N N N 47.329 -13.831 -2.503 5.753  -3.678 -1.878 H13 Q6K 50 
Q6K H14 H14 H 0 1 N N N N N N 49.183 -12.191 -2.450 8.183  -3.311 -1.829 H14 Q6K 51 
Q6K H15 H15 H 0 1 N N N N N N 48.722 -9.796  -2.862 9.117  -1.271 -0.833 H15 Q6K 52 
Q6K H16 H16 H 0 1 N N N N N N 44.160 -8.057  -3.794 6.113  2.266  1.158  H16 Q6K 53 
Q6K H17 H17 H 0 1 N N N N N N 39.137 -17.881 -3.121 -2.339 -3.985 1.612  H17 Q6K 54 
Q6K H18 H18 H 0 1 N N N N N N 40.072 -18.077 -4.643 -2.677 -4.142 -0.129 H18 Q6K 55 
Q6K H19 H19 H 0 1 N N N N N N 40.831 -18.475 -3.064 -1.339 -5.059 0.604  H19 Q6K 56 
Q6K H20 H20 H 0 1 N N N N N N 42.482 -18.299 -4.080 -3.516 -2.461 0.792  H20 Q6K 57 
Q6K H21 H21 H 0 1 N N N N N N 44.628 -18.824 -3.161 -5.522 -1.941 0.004  H21 Q6K 58 
Q6K H22 H22 H 0 1 N N N N N N 44.841 -20.087 -4.421 -5.266 -0.619 -1.161 H22 Q6K 59 
Q6K H23 H23 H 0 1 N N N N N N 48.609 -20.133 -1.309 -9.220 0.431  -1.322 H23 Q6K 60 
Q6K H24 H24 H 0 1 N N N N N N 48.108 -21.025 -2.785 -9.840 -1.171 -1.791 H24 Q6K 61 
Q6K H25 H25 H 0 1 N N N N N N 49.098 -19.533 -2.930 -9.726 -0.729 -0.070 H25 Q6K 62 
Q6K H26 H26 H 0 1 N N N N N N 48.192 -13.966 -5.949 -4.379 4.249  -0.869 H26 Q6K 63 
Q6K H27 H27 H 0 1 N N N N N N 47.457 -12.609 -6.867 -3.275 4.834  0.398  H27 Q6K 64 
Q6K H28 H28 H 0 1 N N N N N N 49.117 -13.773 -8.161 -3.072 6.202  -1.660 H28 Q6K 65 
Q6K H29 H29 H 0 1 N N N N N N 48.224 -15.321 -7.976 -1.559 5.326  -1.323 H29 Q6K 66 
Q6K H30 H30 H 0 1 N N N N N N 47.488 -13.964 -8.894 -2.663 4.741  -2.591 H30 Q6K 67 
Q6K H31 H31 H 0 1 N N N N N N 43.719 -13.657 -5.052 -0.633 1.448  -0.107 H31 Q6K 68 
Q6K H32 H32 H 0 1 N N N N N N 39.776 -9.672  -3.758 1.590  2.997  1.785  H32 Q6K 69 
Q6K H33 H33 H 0 1 N N N N N N 42.086 -8.774  -3.498 4.027  2.656  1.480  H33 Q6K 70 
Q6K H34 H34 H 0 1 N N N N N N 40.266 -14.207 -3.883 0.952  -1.650 -0.641 H34 Q6K 71 
Q6K H36 H36 H 0 1 N N N N N N 46.352 -16.136 -5.787 -3.890 2.284  0.939  H36 Q6K 72 
# 
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 
Q6K C32 C31 SING N N 1  
Q6K C31 C30 SING N N 2  
Q6K C22 N21 SING N N 3  
Q6K C30 O33 DOUB N N 4  
Q6K C30 N29 SING N N 5  
Q6K N29 C28 SING N N 6  
Q6K C28 C34 DOUB Y N 7  
Q6K C28 C20 SING Y N 8  
Q6K N21 C20 SING N N 9  
Q6K N21 C23 SING N N 10 
Q6K C34 C15 SING Y N 11 
Q6K C20 C19 DOUB Y N 12 
Q6K C15 C16 DOUB Y N 13 
Q6K C15 N14 SING N N 14 
Q6K C19 C16 SING Y N 15 
Q6K C23 C24 SING N N 16 
Q6K C16 O17 SING N N 17 
Q6K N14 C13 SING N N 18 
Q6K N35 C13 DOUB Y N 19 
Q6K N35 C36 SING Y N 20 
Q6K C13 N12 SING Y N 21 
Q6K C24 N25 SING N N 22 
Q6K C36 C37 DOUB Y N 23 
Q6K N12 C11 DOUB Y N 24 
Q6K C37 C11 SING Y N 25 
Q6K C11 C10 SING N N 26 
Q6K C18 O17 SING N N 27 
Q6K C09 C10 DOUB Y N 28 
Q6K C09 N02 SING Y N 29 
Q6K C10 C04 SING Y N 30 
Q6K C01 N02 SING N N 31 
Q6K N02 C03 SING Y N 32 
Q6K C04 C03 DOUB Y N 33 
Q6K C04 C05 SING Y N 34 
Q6K C03 C08 SING Y N 35 
Q6K C05 C06 DOUB Y N 36 
Q6K C08 C07 DOUB Y N 37 
Q6K C06 C07 SING Y N 38 
Q6K N25 C27 SING N N 39 
Q6K N25 C26 SING N N 40 
Q6K C22 H1  SING N N 41 
Q6K C22 H2  SING N N 42 
Q6K C22 H3  SING N N 43 
Q6K C24 H4  SING N N 44 
Q6K C24 H5  SING N N 45 
Q6K C26 H6  SING N N 46 
Q6K C26 H7  SING N N 47 
Q6K C26 H8  SING N N 48 
Q6K C01 H9  SING N N 49 
Q6K C01 H10 SING N N 50 
Q6K C01 H11 SING N N 51 
Q6K C05 H12 SING N N 52 
Q6K C06 H13 SING N N 53 
Q6K C07 H14 SING N N 54 
Q6K C08 H15 SING N N 55 
Q6K C09 H16 SING N N 56 
Q6K C18 H17 SING N N 57 
Q6K C18 H18 SING N N 58 
Q6K C18 H19 SING N N 59 
Q6K C19 H20 SING N N 60 
Q6K C23 H21 SING N N 61 
Q6K C23 H22 SING N N 62 
Q6K C27 H23 SING N N 63 
Q6K C27 H24 SING N N 64 
Q6K C27 H25 SING N N 65 
Q6K C31 H26 SING N N 66 
Q6K C31 H27 SING N N 67 
Q6K C32 H28 SING N N 68 
Q6K C32 H29 SING N N 69 
Q6K C32 H30 SING N N 70 
Q6K C34 H31 SING N N 71 
Q6K C36 H32 SING N N 72 
Q6K C37 H33 SING N N 73 
Q6K N14 H34 SING N N 74 
Q6K N29 H36 SING N N 75 
# 
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 
Q6K InChI            InChI                1.03  "InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)" 
Q6K InChIKey         InChI                1.03  UHTBXBRYOKJTAN-UHFFFAOYSA-N                                                                                                                                                                 
Q6K SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C"                                                                                                                              
Q6K SMILES           CACTVS               3.385 "CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C"                                                                                                                              
Q6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)C"                                                                                                                              
Q6K SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)C"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           Q6K 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q6K "Create component" 2020-05-25 PDBE 
Q6K "Initial release"  2020-11-11 RCSB 
Q6K "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Q6K 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C32 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
