data_F62
# 
_chem_comp.id                                    F62 
_chem_comp.name                                  "N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-30 
_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                        525.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F62 
_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        5GMP 
_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_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 
F62 C4  C1  C 0 1 Y N N N N N -0.585 -52.295 123.246 -2.074 1.632  0.196  C4  F62 1  
F62 C5  C2  C 0 1 Y N N N N N -1.157 -53.286 122.478 -1.427 2.715  -0.440 C5  F62 2  
F62 C6  C3  C 0 1 Y N N N N N -1.930 -54.239 123.100 -0.032 2.695  -0.551 C6  F62 3  
F62 N1  N1  N 0 1 Y N N N N N -2.099 -54.164 124.461 0.624  1.661  -0.056 N1  F62 4  
F62 N3  N2  N 0 1 Y N N N N N -0.773 -52.271 124.566 -1.336 0.635  0.664  N3  F62 5  
F62 CAR C4  C 0 1 N N N N N N 6.344  -51.181 125.680 -6.646 -3.716 -3.205 CAR F62 6  
F62 CAS C5  C 0 1 N N N N N N 6.101  -49.703 125.907 -6.936 -3.426 -1.939 CAS F62 7  
F62 CBE C6  C 0 1 N N N N N N 4.627  -49.412 125.691 -6.099 -2.476 -1.192 CBE F62 8  
F62 OAF O1  O 0 1 N N N N N N 4.008  -48.699 126.465 -5.141 -1.955 -1.731 OAF F62 9  
F62 NBA N3  N 0 1 N N N N N N 4.080  -49.980 124.627 -6.393 -2.182 0.090  NBA F62 10 
F62 CBG C7  C 0 1 Y N N N N N 2.792  -49.747 124.428 -5.552 -1.341 0.825  CBG F62 11 
F62 CAO C8  C 0 1 Y N N N N N 2.071  -50.626 123.653 -4.917 -0.275 0.201  CAO F62 12 
F62 CAJ C9  C 0 1 Y N N N N N 2.148  -48.650 124.972 -5.355 -1.566 2.181  CAJ F62 13 
F62 CAI C10 C 0 1 Y N N N N N 0.795  -48.454 124.728 -4.525 -0.735 2.908  CAI F62 14 
F62 CAK C11 C 0 1 Y N N N N N 0.072  -49.347 123.948 -3.887 0.322  2.289  CAK F62 15 
F62 CBJ C12 C 0 1 Y N N N N N 0.730  -50.434 123.409 -4.084 0.557  0.934  CBJ F62 16 
F62 NBS N4  N 0 1 N N N N N N 0.152  -51.356 122.659 -3.442 1.633  0.308  NBS F62 17 
F62 CBM C13 C 0 1 N N N N N N 0.379  -51.365 121.348 -4.174 2.653  -0.173 CBM F62 18 
F62 OAG O2  O 0 1 N N N N N N 1.073  -50.495 120.847 -5.387 2.619  -0.054 OAG F62 19 
F62 CAQ C14 C 0 1 N N N N N N -0.173 -52.330 120.533 -3.579 3.759  -0.810 CAQ F62 20 
F62 CBF C15 C 0 1 N N N N N N -0.954 -53.311 121.104 -2.229 3.818  -0.959 CBF F62 21 
F62 CAB C16 C 0 1 N N N N N N -1.518 -54.292 120.310 -1.577 4.995  -1.638 CAB F62 22 
F62 C2  C17 C 0 1 Y N N N N N -1.525 -53.193 125.159 -0.017 0.659  0.536  C2  F62 23 
F62 NBB N5  N 0 1 N N N N N N -1.731 -53.189 126.461 0.719  -0.397 1.036  NBB F62 24 
F62 CBK C18 C 0 1 Y N N N N N -1.235 -52.230 127.206 2.109  -0.433 0.850  CBK F62 25 
F62 CBL C19 C 0 1 Y N N N N N -1.933 -51.975 128.362 2.754  -1.652 0.649  CBL F62 26 
F62 CAP C20 C 0 1 Y N N N N N -1.524 -51.010 129.243 4.126  -1.686 0.465  CAP F62 27 
F62 OBC O3  O 0 1 N N N N N N -3.033 -52.720 128.573 2.037  -2.807 0.634  OBC F62 28 
F62 CAA C21 C 0 1 N N N N N N -3.549 -52.485 129.871 2.763  -4.019 0.423  CAA F62 29 
F62 CAM C22 C 0 1 Y N N N N N -0.088 -51.534 126.897 2.842  0.744  0.860  CAM F62 30 
F62 CAL C23 C 0 1 Y N N N N N 0.335  -50.553 127.783 4.211  0.709  0.676  CAL F62 31 
F62 CBI C24 C 0 1 Y N N N N N -0.381 -50.300 128.943 4.856  -0.504 0.481  CBI F62 32 
F62 NBR N6  N 0 1 N N N N N N 0.008  -49.356 129.792 6.243  -0.537 0.296  NBR F62 33 
F62 CAV C25 C 0 1 N N N N N N -0.975 -48.857 130.770 6.813  0.816  0.343  CAV F62 34 
F62 CAT C26 C 0 1 N N N N N N -0.324 -48.298 131.997 8.335  0.731  0.216  CAT F62 35 
F62 NBQ N7  N 0 1 N N N N N N 0.789  -47.430 131.633 8.682  0.060  -1.045 NBQ F62 36 
F62 CAC C27 C 0 1 N N N N N N 1.334  -46.851 132.860 10.138 0.025  -1.239 CAC F62 37 
F62 CAU C28 C 0 1 N N N N N N 1.829  -48.246 131.015 8.113  -1.294 -1.092 CAU F62 38 
F62 CAW C29 C 0 1 N N N N N N 1.363  -48.798 129.695 6.590  -1.208 -0.965 CAW F62 39 
F62 H1  H1  H 0 1 N N N N N N -2.394 -55.030 122.530 0.495  3.507  -1.031 H1  F62 40 
F62 H2  H2  H 0 1 N N N N N N 5.522  -51.828 125.411 -7.261 -4.415 -3.753 H2  F62 41 
F62 H3  H3  H 0 1 N N N N N N 7.339  -51.587 125.787 -5.796 -3.254 -3.683 H3  F62 42 
F62 H5  H5  H 0 1 N N N N N N 6.853  -48.976 126.178 -7.787 -3.889 -1.460 H5  F62 43 
F62 H7  H7  H 0 1 N N N N N N 4.612  -50.555 124.006 -7.188 -2.554 0.503  H7  F62 44 
F62 H8  H8  H 0 1 N N N N N N 2.568  -51.485 123.227 -5.071 -0.095 -0.853 H8  F62 45 
F62 H9  H9  H 0 1 N N N N N N 2.695  -47.949 125.584 -5.852 -2.392 2.668  H9  F62 46 
F62 H10 H10 H 0 1 N N N N N N 0.297  -47.594 125.151 -4.373 -0.913 3.963  H10 F62 47 
F62 H11 H11 H 0 1 N N N N N N -0.982 -49.194 123.767 -3.239 0.970  2.860  H11 F62 48 
F62 H12 H12 H 0 1 N N N N N N 0.003  -52.317 119.468 -4.197 4.562  -1.185 H12 F62 49 
F62 H13 H13 H 0 1 N N N N N N -2.103 -54.981 120.937 -2.343 5.706  -1.948 H13 F62 50 
F62 H14 H14 H 0 1 N N N N N N -2.179 -53.825 119.564 -0.890 5.480  -0.944 H14 F62 51 
F62 H15 H15 H 0 1 N N N N N N -0.722 -54.850 119.796 -1.026 4.650  -2.513 H15 F62 52 
F62 H16 H16 H 0 1 N N N N N N -2.268 -53.920 126.882 0.275  -1.113 1.515  H16 F62 53 
F62 H17 H17 H 0 1 N N N N N N -2.081 -50.811 130.147 4.627  -2.629 0.310  H17 F62 54 
F62 H18 H18 H 0 1 N N N N N N -4.447 -53.101 130.026 2.074  -4.863 0.433  H18 F62 55 
F62 H19 H19 H 0 1 N N N N N N -2.789 -52.749 130.621 3.270  -3.976 -0.542 H19 F62 56 
F62 H20 H20 H 0 1 N N N N N N -3.812 -51.422 129.974 3.501  -4.143 1.215  H20 F62 57 
F62 H21 H21 H 0 1 N N N N N N 0.465  -51.745 125.994 2.341  1.689  1.012  H21 F62 58 
F62 H22 H22 H 0 1 N N N N N N 1.227  -49.983 127.568 4.780  1.627  0.684  H22 F62 59 
F62 H23 H23 H 0 1 N N N N N N -1.575 -48.066 130.296 6.412  1.409  -0.479 H23 F62 60 
F62 H24 H24 H 0 1 N N N N N N -1.632 -49.688 131.066 6.553  1.288  1.291  H24 F62 61 
F62 H25 H25 H 0 1 N N N N N N -1.064 -47.718 132.567 8.758  1.735  0.222  H25 F62 62 
F62 H26 H26 H 0 1 N N N N N N 0.050  -49.126 132.617 8.739  0.162  1.054  H26 F62 63 
F62 H28 H28 H 0 1 N N N N N N 0.567  -46.230 133.345 10.602 -0.517 -0.416 H28 F62 64 
F62 H29 H29 H 0 1 N N N N N N 1.638  -47.658 133.543 10.367 -0.476 -2.180 H29 F62 65 
F62 H30 H30 H 0 1 N N N N N N 2.208  -46.229 132.615 10.525 1.044  -1.267 H30 F62 66 
F62 H31 H31 H 0 1 N N N N N N 2.079  -49.081 131.687 8.372  -1.765 -2.040 H31 F62 67 
F62 H32 H32 H 0 1 N N N N N N 2.723  -47.627 130.851 8.514  -1.886 -0.269 H32 F62 68 
F62 H33 H33 H 0 1 N N N N N N 2.054  -49.592 129.376 6.167  -2.213 -0.970 H33 F62 69 
F62 H34 H34 H 0 1 N N N N N N 1.364  -47.989 128.949 6.186  -0.639 -1.802 H34 F62 70 
# 
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 
F62 CAB CBF SING N N 1  
F62 CAQ CBF DOUB N N 2  
F62 CAQ CBM SING N N 3  
F62 OAG CBM DOUB N N 4  
F62 CBF C5  SING N N 5  
F62 CBM NBS SING N N 6  
F62 C5  C6  DOUB Y N 7  
F62 C5  C4  SING Y N 8  
F62 NBS C4  SING N N 9  
F62 NBS CBJ SING N N 10 
F62 C6  N1  SING Y N 11 
F62 C4  N3  DOUB Y N 12 
F62 CBJ CAO DOUB Y N 13 
F62 CBJ CAK SING Y N 14 
F62 CAO CBG SING Y N 15 
F62 CAK CAI DOUB Y N 16 
F62 CBG NBA SING N N 17 
F62 CBG CAJ DOUB Y N 18 
F62 N1  C2  DOUB Y N 19 
F62 N3  C2  SING Y N 20 
F62 NBA CBE SING N N 21 
F62 CAI CAJ SING Y N 22 
F62 C2  NBB SING N N 23 
F62 CAR CAS DOUB N N 24 
F62 CBE CAS SING N N 25 
F62 CBE OAF DOUB N N 26 
F62 NBB CBK SING N N 27 
F62 CAM CBK DOUB Y N 28 
F62 CAM CAL SING Y N 29 
F62 CBK CBL SING Y N 30 
F62 CAL CBI DOUB Y N 31 
F62 CBL OBC SING N N 32 
F62 CBL CAP DOUB Y N 33 
F62 OBC CAA SING N N 34 
F62 CBI CAP SING Y N 35 
F62 CBI NBR SING N N 36 
F62 CAW NBR SING N N 37 
F62 CAW CAU SING N N 38 
F62 NBR CAV SING N N 39 
F62 CAV CAT SING N N 40 
F62 CAU NBQ SING N N 41 
F62 NBQ CAT SING N N 42 
F62 NBQ CAC SING N N 43 
F62 C6  H1  SING N N 44 
F62 CAR H2  SING N N 45 
F62 CAR H3  SING N N 46 
F62 CAS H5  SING N N 47 
F62 NBA H7  SING N N 48 
F62 CAO H8  SING N N 49 
F62 CAJ H9  SING N N 50 
F62 CAI H10 SING N N 51 
F62 CAK H11 SING N N 52 
F62 CAQ H12 SING N N 53 
F62 CAB H13 SING N N 54 
F62 CAB H14 SING N N 55 
F62 CAB H15 SING N N 56 
F62 NBB H16 SING N N 57 
F62 CAP H17 SING N N 58 
F62 CAA H18 SING N N 59 
F62 CAA H19 SING N N 60 
F62 CAA H20 SING N N 61 
F62 CAM H21 SING N N 62 
F62 CAL H22 SING N N 63 
F62 CAV H23 SING N N 64 
F62 CAV H24 SING N N 65 
F62 CAT H25 SING N N 66 
F62 CAT H26 SING N N 67 
F62 CAC H28 SING N N 68 
F62 CAC H29 SING N N 69 
F62 CAC H30 SING N N 70 
F62 CAU H31 SING N N 71 
F62 CAU H32 SING N N 72 
F62 CAW H33 SING N N 73 
F62 CAW H34 SING N N 74 
# 
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 
F62 InChI            InChI                1.03  "InChI=1S/C29H31N7O3/c1-5-26(37)31-20-7-6-8-22(16-20)36-27(38)15-19(2)23-18-30-29(33-28(23)36)32-24-10-9-21(17-25(24)39-4)35-13-11-34(3)12-14-35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,37)(H,30,32,33)" 
F62 InChIKey         InChI                1.03  VJQPNQROUWVJQN-UHFFFAOYSA-N                                                                                                                                                                          
F62 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5"                                                                                                                                
F62 SMILES           CACTVS               3.385 "COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5"                                                                                                                                
F62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)N(c2c1cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)c5cccc(c5)NC(=O)C=C"                                                                                                                                
F62 SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)N(c2c1cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)c5cccc(c5)NC(=O)C=C"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           F62 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "~{N}-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F62 "Create component" 2016-09-30 PDBJ 
F62 "Modify name"      2017-06-19 PDBJ 
F62 "Initial release"  2017-06-28 RCSB 
F62 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            F62 
_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               CAR 
_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      ? 
# 
