data_EUW
# 
_chem_comp.id                                    EUW 
_chem_comp.name                                  "2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 Cl N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-19 
_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                        577.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EUW 
_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        6GCX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
EUW C4  C1  C  0 1 Y N N N N N -3.131 5.678  87.283 5.368   0.670  0.292  C4  EUW 1  
EUW C5  C2  C  0 1 Y N N N N N -4.128 6.397  86.633 5.207   1.709  1.213  C5  EUW 2  
EUW C6  C3  C  0 1 Y N N N N N -5.434 5.951  86.720 3.980   2.342  1.283  C6  EUW 3  
EUW N1  N1  N  0 1 Y N N N N N -5.706 4.795  87.465 3.001   1.949  0.482  N1  EUW 4  
EUW N3  N2  N  0 1 Y N N N N N -3.442 4.563  87.986 4.342   0.328  -0.480 N3  EUW 5  
EUW C2  C4  C  0 1 Y N N N N N -4.720 4.129  88.083 3.183   0.961  -0.382 C2  EUW 6  
EUW CAH C5  C  0 1 Y N N N N N -4.398 2.274  89.564 0.869   1.153  -1.033 CAH EUW 7  
EUW CAI C6  C  0 1 Y N N N N N -5.132 1.541  90.494 0.074   1.424  -2.139 CAI EUW 8  
EUW CAJ C7  C  0 1 Y N N N N N -4.506 0.697  91.392 -1.176  1.985  -1.968 CAJ EUW 9  
EUW CAK C8  C  0 1 Y N N N N N -3.124 0.572  91.366 -1.636  2.279  -0.697 CAK EUW 10 
EUW CAL C9  C  0 1 Y N N N N N -2.368 1.285  90.434 -0.847  2.011  0.406  CAL EUW 11 
EUW CAM C10 C  0 1 Y N N N N N -3.009 2.136  89.527 0.404   1.449  0.242  CAM EUW 12 
EUW CAN C11 C  0 1 N N N N N N -2.554 -0.304 92.275 -3.000  2.893  -0.515 CAN EUW 13 
EUW CAP C12 C  0 1 N N N N N N -3.146 -2.473 93.100 -5.320  2.151  -0.186 CAP EUW 14 
EUW CAQ C13 C  0 1 N N N N N N -2.717 -2.964 94.337 -6.489  1.404  -0.016 CAQ EUW 15 
EUW CAR C14 C  0 1 N N N N N N -2.519 -4.220 93.764 -7.300  2.621  0.090  CAR EUW 16 
EUW CAS C15 C  0 1 N N N N N N -2.948 -3.733 92.536 -6.062  3.411  -0.089 CAS EUW 17 
EUW CAW C16 C  0 1 N N N N N N -2.678 -1.012 95.624 -8.147  -0.394 0.229  CAW EUW 18 
EUW CAX C17 C  0 1 N N N N N N -2.982 -0.504 97.031 -8.182  -1.923 0.243  CAX EUW 19 
EUW CAZ C18 C  0 1 N N N N N N -4.851 0.592  98.175 -9.835  -3.697 0.488  CAZ EUW 20 
EUW CBA C19 C  0 1 N N N N N N -6.330 0.979  98.105 -11.253 -4.165 0.691  CBA EUW 21 
EUW CBB C20 C  0 1 N N N N N N -7.044 0.084  97.090 -11.288 -5.694 0.705  CBB EUW 22 
EUW CBE C21 C  0 1 Y N N N N N -0.833 5.556  87.661 6.771   -0.939 -0.818 CBE EUW 23 
EUW CBF C22 C  0 1 Y N N N N N 0.199  5.172  86.792 7.608   -2.043 -0.595 CBF EUW 24 
EUW CBG C23 C  0 1 Y N N N N N 1.315  4.528  87.328 7.784   -2.991 -1.606 CBG EUW 25 
EUW CBH C24 C  0 1 Y N N N N N 1.411  4.281  88.695 7.136   -2.836 -2.813 CBH EUW 26 
EUW CBI C25 C  0 1 Y N N N N N 0.386  4.676  89.548 6.311   -1.745 -3.030 CBI EUW 27 
EUW CBJ C26 C  0 1 Y N N N N N -0.732 5.317  89.031 6.127   -0.800 -2.041 CBJ EUW 28 
EUW CBK C27 C  0 1 N N N N N N 0.164  5.386  85.404 8.298   -2.202 0.699  CBK EUW 29 
EUW CBN C28 C  0 1 N N N N N N 1.093  4.840  83.250 9.815   -3.402 2.180  CBN EUW 30 
EUW NAG N3  N  0 1 N N N N N N -5.132 3.039  88.746 2.133   0.579  -1.202 NAG EUW 31 
EUW NAO N4  N  0 1 N N N N N N -3.592 -1.300 92.635 -3.997  1.830  -0.366 NAO EUW 32 
EUW NAV N5  N  0 1 N N N N N N -2.560 -2.477 95.575 -6.768  0.061  0.032  NAV EUW 33 
EUW NAY N6  N  0 1 N N N N N N -4.382 -0.060 97.104 -9.560  -2.378 0.441  NAY EUW 34 
EUW NBD N7  N  0 1 N N N N N N -1.893 6.179  87.129 6.583   0.009  0.182  NBD EUW 35 
EUW NBM N8  N  0 1 N N N N N N 1.073  4.667  84.709 9.130   -3.244 0.895  NBM EUW 36 
EUW OAT O1  O  0 1 N N N N N N -3.090 -4.225 91.416 -5.782  4.595  -0.136 OAT EUW 37 
EUW OAU O2  O  0 1 N N N N N N -2.124 -5.313 94.171 -8.479  2.872  0.255  OAU EUW 38 
EUW OBC O3  O  0 1 N N N N N N -4.165 0.870  99.158 -8.940  -4.507 0.366  OBC EUW 39 
EUW OBL O4  O  0 1 N N N N N N -0.632 6.168  84.873 8.116   -1.393 1.588  OBL EUW 40 
EUW CL1 CL1 CL 0 0 N N N N N N -3.749 7.824  85.719 6.516   2.192  2.245  CL1 EUW 41 
EUW H1  H1  H  0 1 N N N N N N -6.231 6.484  86.223 3.822   3.148  1.984  H1  EUW 42 
EUW H2  H2  H  0 1 N N N N N N -6.208 1.634  90.514 0.433   1.196  -3.132 H2  EUW 43 
EUW H3  H3  H  0 1 N N N N N N -5.089 0.138  92.109 -1.795  2.196  -2.828 H3  EUW 44 
EUW H4  H4  H  0 1 N N N N N N -1.293 1.180  90.413 -1.209  2.241  1.397  H4  EUW 45 
EUW H5  H5  H  0 1 N N N N N N -2.430 2.685  88.799 1.020   1.239  1.104  H5  EUW 46 
EUW H6  H6  H  0 1 N N N N N N -1.689 -0.809 91.820 -3.000  3.519  0.377  H6  EUW 47 
EUW H7  H7  H  0 1 N N N N N N -2.229 0.243  93.172 -3.244  3.501  -1.386 H7  EUW 48 
EUW H8  H8  H  0 1 N N N N N N -1.730 -0.569 95.285 -8.771  -0.023 -0.584 H8  EUW 49 
EUW H9  H9  H  0 1 N N N N N N -3.490 -0.699 94.951 -8.522  -0.013 1.179  H9  EUW 50 
EUW H10 H10 H  0 1 N N N N N N -2.817 -1.314 97.756 -7.806  -2.304 -0.706 H10 EUW 51 
EUW H11 H11 H  0 1 N N N N N N -2.318 0.340  97.267 -7.557  -2.293 1.056  H11 EUW 52 
EUW H12 H12 H  0 1 N N N N N N -6.420 2.030  97.794 -11.628 -3.784 1.640  H12 EUW 53 
EUW H13 H13 H  0 1 N N N N N N -6.790 0.849  99.096 -11.878 -3.794 -0.122 H13 EUW 54 
EUW H14 H14 H  0 1 N N N N N N -8.107 0.362  97.039 -10.912 -6.075 -0.245 H14 EUW 55 
EUW H15 H15 H  0 1 N N N N N N -6.584 0.214  96.099 -10.663 -6.064 1.518  H15 EUW 56 
EUW H16 H16 H  0 1 N N N N N N -6.954 -0.967 97.401 -12.314 -6.033 0.852  H16 EUW 57 
EUW H17 H17 H  0 1 N N N N N N 2.116  4.217  86.673 8.426   -3.843 -1.442 H17 EUW 58 
EUW H18 H18 H  0 1 N N N N N N 2.282  3.782  89.093 7.274   -3.570 -3.594 H18 EUW 59 
EUW H19 H19 H  0 1 N N N N N N 0.459  4.485  90.608 5.809   -1.632 -3.979 H19 EUW 60 
EUW H20 H20 H  0 1 N N N N N N -1.526 5.631  89.692 5.482   0.048  -2.217 H20 EUW 61 
EUW H21 H21 H  0 1 N N N N N N 1.875  4.200  82.815 10.438  -2.528 2.370  H21 EUW 62 
EUW H22 H22 H  0 1 N N N N N N 0.115  4.557  82.834 9.077   -3.501 2.976  H22 EUW 63 
EUW H23 H23 H  0 1 N N N N N N 1.304  5.892  83.009 10.440  -4.294 2.151  H23 EUW 64 
EUW H24 H24 H  0 1 N N N N N N -6.086 2.769  88.616 2.275   -0.086 -1.893 H24 EUW 65 
EUW H25 H25 H  0 1 N N N N N N -4.174 -0.894 93.339 -3.723  0.900  -0.394 H25 EUW 66 
EUW H26 H26 H  0 1 N N N N N N -3.261 -2.875 96.167 -6.053  -0.587 -0.066 H26 EUW 67 
EUW H27 H27 H  0 1 N N N N N N -4.996 -0.249 96.338 -10.276 -1.730 0.538  H27 EUW 68 
EUW H28 H28 H  0 1 N N N N N N -1.762 7.025  86.612 7.301   0.208  0.803  H28 EUW 69 
EUW H29 H29 H  0 1 N N N N N N 1.705  4.043  85.168 9.275   -3.889 0.186  H29 EUW 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 
EUW CBN NBM SING N N 1  
EUW NBM CBK SING N N 2  
EUW OBL CBK DOUB N N 3  
EUW CBK CBF SING N N 4  
EUW CL1 C5  SING N N 5  
EUW C5  C6  DOUB Y N 6  
EUW C5  C4  SING Y N 7  
EUW C6  N1  SING Y N 8  
EUW CBF CBG DOUB Y N 9  
EUW CBF CBE SING Y N 10 
EUW NBD C4  SING N N 11 
EUW NBD CBE SING N N 12 
EUW C4  N3  DOUB Y N 13 
EUW CBG CBH SING Y N 14 
EUW N1  C2  DOUB Y N 15 
EUW CBE CBJ DOUB Y N 16 
EUW N3  C2  SING Y N 17 
EUW C2  NAG SING N N 18 
EUW CBH CBI DOUB Y N 19 
EUW NAG CAH SING N N 20 
EUW CBJ CBI SING Y N 21 
EUW CAM CAH DOUB Y N 22 
EUW CAM CAL SING Y N 23 
EUW CAH CAI SING Y N 24 
EUW CAL CAK DOUB Y N 25 
EUW CAI CAJ DOUB Y N 26 
EUW CAK CAJ SING Y N 27 
EUW CAK CAN SING N N 28 
EUW OAT CAS DOUB N N 29 
EUW CAN NAO SING N N 30 
EUW CAS CAP SING N N 31 
EUW CAS CAR SING N N 32 
EUW NAO CAP SING N N 33 
EUW CAP CAQ DOUB N N 34 
EUW CAR OAU DOUB N N 35 
EUW CAR CAQ SING N N 36 
EUW CAQ NAV SING N N 37 
EUW NAV CAW SING N N 38 
EUW CAW CAX SING N N 39 
EUW CAX NAY SING N N 40 
EUW CBB CBA SING N N 41 
EUW NAY CAZ SING N N 42 
EUW CBA CAZ SING N N 43 
EUW CAZ OBC DOUB N N 44 
EUW C6  H1  SING N N 45 
EUW CAI H2  SING N N 46 
EUW CAJ H3  SING N N 47 
EUW CAL H4  SING N N 48 
EUW CAM H5  SING N N 49 
EUW CAN H6  SING N N 50 
EUW CAN H7  SING N N 51 
EUW CAW H8  SING N N 52 
EUW CAW H9  SING N N 53 
EUW CAX H10 SING N N 54 
EUW CAX H11 SING N N 55 
EUW CBA H12 SING N N 56 
EUW CBA H13 SING N N 57 
EUW CBB H14 SING N N 58 
EUW CBB H15 SING N N 59 
EUW CBB H16 SING N N 60 
EUW CBG H17 SING N N 61 
EUW CBH H18 SING N N 62 
EUW CBI H19 SING N N 63 
EUW CBJ H20 SING N N 64 
EUW CBN H21 SING N N 65 
EUW CBN H22 SING N N 66 
EUW CBN H23 SING N N 67 
EUW NAG H24 SING N N 68 
EUW NAO H25 SING N N 69 
EUW NAV H26 SING N N 70 
EUW NAY H27 SING N N 71 
EUW NBD H28 SING N N 72 
EUW NBM H29 SING N N 73 
# 
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 
EUW InChI            InChI                1.03  "InChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h4-11,15,32-33H,3,12-14H2,1-2H3,(H,30,41)(H,31,38)(H2,34,35,36,37)" 
EUW InChIKey         InChI                1.03  DZXHGBLWWMPIRK-UHFFFAOYSA-N                                                                                                                                                                                               
EUW SMILES_CANONICAL CACTVS               3.385 "CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O"                                                                                                                                                   
EUW SMILES           CACTVS               3.385 "CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O"                                                                                                                                                   
EUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl"                                                                                                                                                   
EUW SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           EUW 
_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        "2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EUW "Create component" 2018-04-19 RCSB 
EUW "Initial release"  2019-05-01 RCSB 
EUW "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            EUW 
_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               CBB 
_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      ? 
# 
