data_A1LVQ
# 
_chem_comp.id                                    A1LVQ 
_chem_comp.name                                  CXF007 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H33 N7 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_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                        619.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVQ 
_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        8XLO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1LVQ C1  C1  C 0 1 Y N N N N N 192.405 32.598 79.750 -5.305 -0.629 -0.712 C1  A1LVQ 1  
A1LVQ N1  N1  N 0 1 N N N N N N 195.697 32.594 82.910 -1.147 -0.216 0.158  N1  A1LVQ 2  
A1LVQ O1  O1  O 0 1 N N N N N N 190.816 33.356 78.131 -7.407 0.155  -1.497 O1  A1LVQ 3  
A1LVQ C2  C2  C 0 1 Y N N N N N 193.505 31.820 80.077 -4.571 -1.425 0.157  C2  A1LVQ 4  
A1LVQ N2  N2  N 0 1 N N N N N N 194.019 31.815 81.410 -3.174 -1.427 0.094  N2  A1LVQ 5  
A1LVQ O2  O2  O 0 1 N N N N N N 194.186 30.262 76.836 -7.251 -2.993 2.064  O2  A1LVQ 6  
A1LVQ C3  C3  C 0 1 Y N N N N N 194.099 31.037 79.097 -5.226 -2.219 1.089  C3  A1LVQ 7  
A1LVQ N3  N3  N 0 1 Y N N N N N 194.866 29.553 85.627 1.186  -3.528 -0.354 N3  A1LVQ 8  
A1LVQ O3  O3  O 0 1 N N N N N N 195.148 33.755 81.068 -3.105 0.755  0.370  O3  A1LVQ 9  
A1LVQ C4  C4  C 0 1 Y N N N N N 193.599 31.034 77.804 -6.611 -2.216 1.152  C4  A1LVQ 10 
A1LVQ N4  N4  N 0 1 Y N N N N N 196.116 31.473 84.917 0.977  -1.237 -0.056 N4  A1LVQ 11 
A1LVQ O4  O4  O 0 1 N N N N N N 197.524 32.970 90.697 7.718  -2.789 0.307  O4  A1LVQ 12 
A1LVQ C5  C5  C 0 1 Y N N N N N 192.499 31.810 77.478 -7.343 -1.421 0.283  C5  A1LVQ 13 
A1LVQ N5  N5  N 0 1 N N N N N N 196.589 30.412 86.900 3.098  -2.191 -0.264 N5  A1LVQ 14 
A1LVQ O5  O5  O 0 1 N N N N N N 202.778 37.852 86.739 0.661  7.451  0.950  O5  A1LVQ 15 
A1LVQ C6  C6  C 0 1 Y N N N N N 191.906 32.593 78.457 -6.689 -0.624 -0.646 C6  A1LVQ 16 
A1LVQ N6  N6  N 0 1 N N N N N N 197.299 31.033 89.544 5.611  -2.469 0.936  N6  A1LVQ 17 
A1LVQ C7  C7  C 0 1 N N N N N N 193.602 30.269 75.537 -8.679 -2.941 2.072  C7  A1LVQ 18 
A1LVQ N7  N7  N 0 1 N N N N N N 201.521 37.428 84.906 2.162  6.792  -0.549 N7  A1LVQ 19 
A1LVQ C8  C8  C 0 1 N N N N N N 190.288 33.232 76.814 -8.831 0.104  -1.380 C8  A1LVQ 20 
A1LVQ C9  C9  C 0 1 Y N N N N N 194.364 30.658 83.544 -0.931 -2.592 -0.149 C9  A1LVQ 21 
A1LVQ C10 C10 C 0 1 Y N N N N N 195.390 31.570 83.797 -0.347 -1.332 -0.014 C10 A1LVQ 22 
A1LVQ C11 C11 C 0 1 N N N N N N 194.944 32.780 81.771 -2.484 -0.278 0.210  C11 A1LVQ 23 
A1LVQ C12 C12 C 0 1 N N N N N N 193.552 30.750 82.293 -2.436 -2.689 -0.100 C12 A1LVQ 24 
A1LVQ C13 C13 C 0 1 Y N N N N N 194.126 29.616 84.525 -0.131 -3.696 -0.321 C13 A1LVQ 25 
A1LVQ C14 C14 C 0 1 Y N N N N N 195.840 30.471 85.772 1.720  -2.322 -0.224 C14 A1LVQ 26 
A1LVQ C15 C15 C 0 1 Y N N N N N 200.356 32.069 87.702 5.481  -5.498 -1.148 C15 A1LVQ 27 
A1LVQ C16 C16 C 0 1 Y N N N N N 199.995 31.760 86.403 4.240  -5.360 -1.741 C16 A1LVQ 28 
A1LVQ C17 C17 C 0 1 Y N N N N N 198.756 31.214 86.139 3.448  -4.266 -1.449 C17 A1LVQ 29 
A1LVQ C18 C18 C 0 1 Y N N N N N 197.842 30.948 87.175 3.898  -3.301 -0.560 C18 A1LVQ 30 
A1LVQ C19 C19 C 0 1 Y N N N N N 198.198 31.280 88.488 5.150  -3.440 0.038  C19 A1LVQ 31 
A1LVQ C20 C20 C 0 1 Y N N N N N 199.478 31.830 88.740 5.938  -4.542 -0.261 C20 A1LVQ 32 
A1LVQ C21 C21 C 0 1 N N N N N N 197.096 31.813 90.622 6.924  -2.166 0.985  C21 A1LVQ 33 
A1LVQ C22 C22 C 0 1 N N N N N N 196.284 31.195 91.696 7.395  -1.081 1.859  C22 A1LVQ 34 
A1LVQ C23 C23 C 0 1 N N N N N N 196.876 33.465 83.142 -0.502 1.092  0.296  C23 A1LVQ 35 
A1LVQ C24 C24 C 0 1 N N N N N N 196.614 34.578 84.159 -0.335 1.727  -1.086 C24 A1LVQ 36 
A1LVQ C25 C25 C 0 1 Y N N N N N 197.891 35.348 84.380 0.328  3.073  -0.943 C25 A1LVQ 37 
A1LVQ C26 C26 C 0 1 Y N N N N N 198.062 36.184 85.471 1.707  3.170  -0.987 C26 A1LVQ 38 
A1LVQ C27 C27 C 0 1 Y N N N N N 199.241 36.883 85.668 2.318  4.402  -0.856 C27 A1LVQ 39 
A1LVQ C28 C28 C 0 1 Y N N N N N 200.284 36.757 84.763 1.546  5.543  -0.682 C28 A1LVQ 40 
A1LVQ C29 C29 C 0 1 Y N N N N N 200.131 35.912 83.674 0.162  5.442  -0.639 C29 A1LVQ 41 
A1LVQ C30 C30 C 0 1 Y N N N N N 198.949 35.224 83.492 -0.443 4.208  -0.775 C30 A1LVQ 42 
A1LVQ C31 C31 C 0 1 N N N N N N 201.940 38.214 85.924 1.623  7.727  0.258  C31 A1LVQ 43 
A1LVQ C32 C32 C 0 1 N N N N N N 201.297 39.578 85.968 2.197  9.080  0.303  C32 A1LVQ 44 
A1LVQ C33 C33 C 0 1 N N N N N N 196.578 31.357 92.962 8.690  -0.782 1.908  C33 A1LVQ 45 
A1LVQ C34 C34 C 0 1 N N N N N N 202.291 40.699 85.980 1.665  10.002 1.100  C34 A1LVQ 46 
A1LVQ H1  H1  H 0 1 N N N N N N 191.935 33.210 80.506 -4.796 -0.012 -1.438 H1  A1LVQ 47 
A1LVQ H2  H2  H 0 1 N N N N N N 194.955 30.427 79.343 -4.656 -2.838 1.766  H2  A1LVQ 48 
A1LVQ H3  H3  H 0 1 N N N N N N 192.107 31.805 76.472 -8.422 -1.419 0.331  H3  A1LVQ 49 
A1LVQ H4  H4  H 0 1 N N N N N N 196.175 29.902 87.654 3.509  -1.330 -0.087 H4  A1LVQ 50 
A1LVQ H5  H5  H 0 1 N N N N N N 196.757 30.194 89.487 4.986  -2.016 1.522  H5  A1LVQ 51 
A1LVQ H6  H6  H 0 1 N N N N N N 194.177 29.608 74.872 -9.063 -3.606 2.846  H6  A1LVQ 52 
A1LVQ H7  H7  H 0 1 N N N N N N 192.564 29.912 75.600 -9.004 -1.921 2.276  H7  A1LVQ 53 
A1LVQ H8  H8  H 0 1 N N N N N N 193.614 31.293 75.135 -9.060 -3.256 1.100  H8  A1LVQ 54 
A1LVQ H9  H9  H 0 1 N N N N N N 202.171 37.305 84.156 2.977  6.985  -1.038 H9  A1LVQ 55 
A1LVQ H10 H10 H 0 1 N N N N N N 189.422 33.901 76.701 -9.280 0.771  -2.115 H10 A1LVQ 56 
A1LVQ H11 H11 H 0 1 N N N N N N 191.061 33.507 76.082 -9.173 -0.916 -1.556 H11 A1LVQ 57 
A1LVQ H12 H12 H 0 1 N N N N N N 189.973 32.192 76.642 -9.124 0.417  -0.378 H12 A1LVQ 58 
A1LVQ H13 H13 H 0 1 N N N N N N 192.505 30.948 82.564 -2.701 -3.363 0.715  H13 A1LVQ 59 
A1LVQ H14 H14 H 0 1 N N N N N N 193.617 29.792 81.757 -2.779 -3.140 -1.031 H14 A1LVQ 60 
A1LVQ H15 H15 H 0 1 N N N N N N 193.345 28.889 84.359 -0.564 -4.679 -0.427 H15 A1LVQ 61 
A1LVQ H16 H16 H 0 1 N N N N N N 201.326 32.498 87.904 6.094  -6.358 -1.375 H16 A1LVQ 62 
A1LVQ H17 H17 H 0 1 N N N N N N 200.685 31.947 85.593 3.888  -6.110 -2.433 H17 A1LVQ 63 
A1LVQ H18 H18 H 0 1 N N N N N N 198.483 30.987 85.119 2.478  -4.161 -1.914 H18 A1LVQ 64 
A1LVQ H19 H19 H 0 1 N N N N N N 199.770 32.065 89.753 6.907  -4.655 0.204  H19 A1LVQ 65 
A1LVQ H20 H20 H 0 1 N N N N N N 195.427 30.595 91.428 6.690  -0.528 2.461  H20 A1LVQ 66 
A1LVQ H21 H21 H 0 1 N N N N N N 197.704 32.842 83.512 -1.120 1.738  0.921  H21 A1LVQ 67 
A1LVQ H22 H22 H 0 1 N N N N N N 197.163 33.926 82.186 0.477  0.968  0.760  H22 A1LVQ 68 
A1LVQ H23 H23 H 0 1 N N N N N N 195.837 35.255 83.774 0.283  1.082  -1.710 H23 A1LVQ 69 
A1LVQ H24 H24 H 0 1 N N N N N N 196.279 34.138 85.110 -1.314 1.852  -1.549 H24 A1LVQ 70 
A1LVQ H25 H25 H 0 1 N N N N N N 197.258 36.293 86.184 2.307  2.282  -1.122 H25 A1LVQ 71 
A1LVQ H26 H26 H 0 1 N N N N N N 199.348 37.527 86.528 3.395  4.477  -0.890 H26 A1LVQ 72 
A1LVQ H27 H27 H 0 1 N N N N N N 200.939 35.792 82.967 -0.441 6.328  -0.503 H27 A1LVQ 73 
A1LVQ H28 H28 H 0 1 N N N N N N 198.845 34.573 82.637 -1.520 4.129  -0.742 H28 A1LVQ 74 
A1LVQ H29 H29 H 0 1 N N N N N N 200.228 39.731 85.989 3.052  9.324  -0.311 H29 A1LVQ 75 
A1LVQ H31 H31 H 0 1 N N N N N N 195.967 30.893 93.722 9.395  -1.335 1.305  H31 A1LVQ 76 
A1LVQ H32 H32 H 0 1 N N N N N N 197.432 31.954 93.246 9.036  0.015  2.549  H32 A1LVQ 77 
A1LVQ H33 H33 H 0 1 N N N N N N 201.950 41.723 86.011 2.087  10.996 1.133  H33 A1LVQ 78 
A1LVQ H34 H34 H 0 1 N N N N N N 203.349 40.483 85.958 0.811  9.758  1.714  H34 A1LVQ 79 
# 
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 
A1LVQ C7  O2  SING N N 1  
A1LVQ C8  O1  SING N N 2  
A1LVQ O2  C4  SING N N 3  
A1LVQ C5  C4  DOUB Y N 4  
A1LVQ C5  C6  SING Y N 5  
A1LVQ C4  C3  SING Y N 6  
A1LVQ O1  C6  SING N N 7  
A1LVQ C6  C1  DOUB Y N 8  
A1LVQ C3  C2  DOUB Y N 9  
A1LVQ C1  C2  SING Y N 10 
A1LVQ C2  N2  SING N N 11 
A1LVQ O3  C11 DOUB N N 12 
A1LVQ N2  C11 SING N N 13 
A1LVQ N2  C12 SING N N 14 
A1LVQ C11 N1  SING N N 15 
A1LVQ C12 C9  SING N N 16 
A1LVQ N1  C23 SING N N 17 
A1LVQ N1  C10 SING N N 18 
A1LVQ C23 C24 SING N N 19 
A1LVQ C30 C29 DOUB Y N 20 
A1LVQ C30 C25 SING Y N 21 
A1LVQ C9  C10 DOUB Y N 22 
A1LVQ C9  C13 SING Y N 23 
A1LVQ C29 C28 SING Y N 24 
A1LVQ C10 N4  SING Y N 25 
A1LVQ C24 C25 SING N N 26 
A1LVQ C25 C26 DOUB Y N 27 
A1LVQ C13 N3  DOUB Y N 28 
A1LVQ C28 N7  SING N N 29 
A1LVQ C28 C27 DOUB Y N 30 
A1LVQ N7  C31 SING N N 31 
A1LVQ N4  C14 DOUB Y N 32 
A1LVQ C26 C27 SING Y N 33 
A1LVQ N3  C14 SING Y N 34 
A1LVQ C14 N5  SING N N 35 
A1LVQ C31 C32 SING N N 36 
A1LVQ C31 O5  DOUB N N 37 
A1LVQ C32 C34 DOUB N N 38 
A1LVQ C17 C16 DOUB Y N 39 
A1LVQ C17 C18 SING Y N 40 
A1LVQ C16 C15 SING Y N 41 
A1LVQ N5  C18 SING N N 42 
A1LVQ C18 C19 DOUB Y N 43 
A1LVQ C15 C20 DOUB Y N 44 
A1LVQ C19 C20 SING Y N 45 
A1LVQ C19 N6  SING N N 46 
A1LVQ N6  C21 SING N N 47 
A1LVQ C21 O4  DOUB N N 48 
A1LVQ C21 C22 SING N N 49 
A1LVQ C22 C33 DOUB N N 50 
A1LVQ C1  H1  SING N N 51 
A1LVQ C3  H2  SING N N 52 
A1LVQ C5  H3  SING N N 53 
A1LVQ N5  H4  SING N N 54 
A1LVQ N6  H5  SING N N 55 
A1LVQ C7  H6  SING N N 56 
A1LVQ C7  H7  SING N N 57 
A1LVQ C7  H8  SING N N 58 
A1LVQ N7  H9  SING N N 59 
A1LVQ C8  H10 SING N N 60 
A1LVQ C8  H11 SING N N 61 
A1LVQ C8  H12 SING N N 62 
A1LVQ C12 H13 SING N N 63 
A1LVQ C12 H14 SING N N 64 
A1LVQ C13 H15 SING N N 65 
A1LVQ C15 H16 SING N N 66 
A1LVQ C16 H17 SING N N 67 
A1LVQ C17 H18 SING N N 68 
A1LVQ C20 H19 SING N N 69 
A1LVQ C22 H20 SING N N 70 
A1LVQ C23 H21 SING N N 71 
A1LVQ C23 H22 SING N N 72 
A1LVQ C24 H23 SING N N 73 
A1LVQ C24 H24 SING N N 74 
A1LVQ C26 H25 SING N N 75 
A1LVQ C27 H26 SING N N 76 
A1LVQ C29 H27 SING N N 77 
A1LVQ C30 H28 SING N N 78 
A1LVQ C32 H29 SING N N 79 
A1LVQ C33 H31 SING N N 80 
A1LVQ C33 H32 SING N N 81 
A1LVQ C34 H33 SING N N 82 
A1LVQ C34 H34 SING N N 83 
# 
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 
A1LVQ InChI            InChI                1.06  "InChI=1S/C34H33N7O5/c1-5-30(42)36-24-13-11-22(12-14-24)15-16-40-32-23(21-41(34(40)44)25-17-26(45-3)19-27(18-25)46-4)20-35-33(39-32)38-29-10-8-7-9-28(29)37-31(43)6-2/h5-14,17-20H,1-2,15-16,21H2,3-4H3,(H,36,42)(H,37,43)(H,35,38,39)" 
A1LVQ InChIKey         InChI                1.06  NOZQNRBLSPCZJQ-UHFFFAOYSA-N                                                                                                                                                                                                             
A1LVQ SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O"                                                                                                                                                           
A1LVQ SMILES           CACTVS               3.385 "COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O"                                                                                                                                                           
A1LVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)N2Cc3cnc(nc3N(C2=O)CCc4ccc(cc4)NC(=O)C=C)Nc5ccccc5NC(=O)C=C"                                                                                                                                                           
A1LVQ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)N2Cc3cnc(nc3N(C2=O)CCc4ccc(cc4)NC(=O)C=C)Nc5ccccc5NC(=O)C=C"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1LVQ 
_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}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]prop-2-enamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LVQ 
_pdbx_chem_comp_synonyms.name         "~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVQ "Create component" 2024-01-04 PDBJ 
A1LVQ "Initial release"  2024-03-27 RCSB 
A1LVQ "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1LVQ CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C33 SG ? ? 
2 A1LVQ CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C34 SG ? ? 
# 
