data_O1Y
# 
_chem_comp.id                                    O1Y 
_chem_comp.name                                  "N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl2 N8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-06-04 
_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                        551.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O1Y 
_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        6P68 
_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 
O1Y C10 C1  C  0 1 Y N N N N N -36.026 -43.633 -47.109 6.097   -1.285 -0.659 C10 O1Y 1  
O1Y C11 C2  C  0 1 Y N N N N N -36.408 -44.080 -48.357 7.160   -0.663 -0.022 C11 O1Y 2  
O1Y C18 C3  C  0 1 N N N N N N -23.509 -44.239 -46.886 -9.603  3.766  -0.911 C18 O1Y 3  
O1Y C17 C4  C  0 1 N N N N N N -22.664 -45.251 -46.120 -8.309  3.457  -0.887 C17 O1Y 4  
O1Y C16 C5  C  0 1 N N N N N N -23.472 -45.985 -45.061 -7.880  2.123  -0.441 C16 O1Y 5  
O1Y O4  O1  O  0 1 N N N N N N -22.991 -46.947 -44.483 -8.708  1.301  -0.095 O4  O1Y 6  
O1Y N6  N1  N  0 1 N N N N N N -24.675 -45.486 -44.827 -6.569  1.810  -0.417 N6  O1Y 7  
O1Y C2  C6  C  0 1 Y N N N N N -25.472 -46.032 -43.915 -6.158  0.533  0.009  C2  O1Y 8  
O1Y C20 C7  C  0 1 Y N N N N N -25.254 -47.075 -43.143 -6.971  -0.475 0.414  C20 O1Y 9  
O1Y N7  N2  N  0 1 Y N N N N N -26.361 -47.232 -42.425 -6.185  -1.534 0.740  N7  O1Y 10 
O1Y C21 C8  C  0 1 N N N N N N -26.562 -48.273 -41.430 -6.651  -2.835 1.227  C21 O1Y 11 
O1Y C22 C9  C  0 1 N N N N N N -27.550 -47.817 -40.371 -6.097  -3.943 0.329  C22 O1Y 12 
O1Y O5  O2  O  0 1 N N N N N N -27.546 -48.766 -39.312 -6.551  -5.212 0.804  O5  O1Y 13 
O1Y N8  N3  N  0 1 Y N N N N N -27.171 -46.433 -42.691 -4.851  -1.164 0.529  N8  O1Y 14 
O1Y C1  C10 C  0 1 Y N N N N N -26.693 -45.655 -43.645 -4.830  0.071  0.086  C1  O1Y 15 
O1Y N1  N4  N  0 1 N N N N N N -27.302 -44.620 -44.184 -3.684  0.804  -0.250 N1  O1Y 16 
O1Y C3  C11 C  0 1 Y N N N N N -28.448 -44.681 -44.827 -2.426  0.267  -0.024 C3  O1Y 17 
O1Y C4  C12 C  0 1 Y N N N N N -29.349 -45.721 -44.762 -1.282  1.029  -0.248 C4  O1Y 18 
O1Y N3  N5  N  0 1 Y N N N N N -28.713 -43.604 -45.531 -2.294  -0.982 0.417  N3  O1Y 19 
O1Y C6  C13 C  0 1 Y N N N N N -29.864 -43.483 -46.234 -1.102  -1.498 0.639  C6  O1Y 20 
O1Y N2  N6  N  0 1 Y N N N N N -30.751 -44.511 -46.181 0.003   -0.809 0.439  N2  O1Y 21 
O1Y C5  C14 C  0 1 Y N N N N N -30.535 -45.625 -45.482 -0.044  0.444  -0.006 C5  O1Y 22 
O1Y N4  N7  N  0 1 N N N N N N -31.506 -46.571 -45.494 1.128   1.163  -0.215 N4  O1Y 23 
O1Y C14 C15 C  0 1 N N N N N N -31.279 -47.818 -44.776 1.063   2.575  -0.599 C14 O1Y 24 
O1Y C7  C16 C  0 1 N N N N N N -32.726 -46.374 -46.072 2.324   0.560  -0.063 C7  O1Y 25 
O1Y O1  O3  O  0 1 N N N N N N -33.598 -47.226 -46.021 2.378   -0.612 0.255  O1  O1Y 26 
O1Y N5  N8  N  0 1 N N N N N N -32.911 -45.226 -46.740 3.460   1.257  -0.266 N5  O1Y 27 
O1Y C8  C17 C  0 1 Y N N N N N -34.046 -44.894 -47.305 4.701   0.612  -0.183 C8  O1Y 28 
O1Y C13 C18 C  0 1 Y N N N N N -34.395 -45.336 -48.550 5.767   1.237  0.452  C13 O1Y 29 
O1Y CL1 CL1 CL 0 0 N N N N N N -33.470 -46.284 -49.348 5.562   2.817  1.141  CL1 O1Y 30 
O1Y C9  C19 C  0 1 Y N N N N N -34.824 -44.053 -46.590 4.868   -0.647 -0.743 C9  O1Y 31 
O1Y CL2 CL2 CL 0 0 N N N N N N -34.283 -43.615 -45.168 3.540   -1.423 -1.548 CL2 O1Y 32 
O1Y O2  O4  O  0 1 N N N N N N -36.740 -42.791 -46.323 6.262   -2.518 -1.208 O2  O1Y 33 
O1Y C15 C20 C  0 1 N N N N N N -38.051 -42.411 -46.738 7.554   -3.115 -1.085 C15 O1Y 34 
O1Y C12 C21 C  0 1 Y N N N N N -35.596 -44.926 -49.079 6.995   0.597  0.534  C12 O1Y 35 
O1Y O3  O5  O  0 1 N N N N N N -35.880 -45.397 -50.309 8.039   1.208  1.155  O3  O1Y 36 
O1Y C19 C22 C  0 1 N N N N N N -37.144 -45.132 -50.897 9.274   0.492  1.203  C19 O1Y 37 
O1Y H1  H1  H  0 1 N N N N N N -37.353 -43.763 -48.772 8.117   -1.160 0.043  H1  O1Y 38 
O1Y H2  H2  H  0 1 N N N N N N -24.555 -44.116 -46.645 -9.918  4.746  -1.238 H2  O1Y 39 
O1Y H3  H3  H  0 1 N N N N N N -23.062 -43.645 -47.670 -10.338 3.037  -0.604 H3  O1Y 40 
O1Y H5  H5  H  0 1 N N N N N N -21.615 -45.426 -46.307 -7.574  4.186  -1.194 H5  O1Y 41 
O1Y H7  H7  H  0 1 N N N N N N -24.988 -44.688 -45.343 -5.909  2.465  -0.693 H7  O1Y 42 
O1Y H8  H8  H  0 1 N N N N N N -24.360 -47.679 -43.101 -8.050  -0.441 0.468  H8  O1Y 43 
O1Y H9  H9  H  0 1 N N N N N N -26.952 -49.175 -41.924 -6.302  -2.987 2.249  H9  O1Y 44 
O1Y H10 H10 H  0 1 N N N N N N -25.600 -48.505 -40.950 -7.740  -2.861 1.207  H10 O1Y 45 
O1Y H11 H11 H  0 1 N N N N N N -27.253 -46.830 -39.986 -6.445  -3.792 -0.692 H11 O1Y 46 
O1Y H12 H12 H  0 1 N N N N N N -28.558 -47.752 -40.807 -5.007  -3.917 0.350  H12 O1Y 47 
O1Y H13 H13 H  0 1 N N N N N N -28.160 -48.494 -38.640 -6.238  -5.963 0.282  H13 O1Y 48 
O1Y H14 H14 H  0 1 N N N N N N -26.863 -43.725 -44.099 -3.772  1.688  -0.641 H14 O1Y 49 
O1Y H15 H15 H  0 1 N N N N N N -29.138 -46.595 -44.163 -1.354  2.047  -0.601 H15 O1Y 50 
O1Y H16 H16 H  0 1 N N N N N N -30.070 -42.598 -46.818 -1.030  -2.513 1.001  H16 O1Y 51 
O1Y H17 H17 H  0 1 N N N N N N -30.257 -47.827 -44.370 1.058   3.196  0.297  H17 O1Y 52 
O1Y H18 H18 H  0 1 N N N N N N -32.002 -47.903 -43.951 1.931   2.826  -1.209 H18 O1Y 53 
O1Y H19 H19 H  0 1 N N N N N N -31.408 -48.666 -45.465 0.153   2.755  -1.171 H19 O1Y 54 
O1Y H20 H20 H  0 1 N N N N N N -32.143 -44.590 -46.811 3.418   2.204  -0.469 H20 O1Y 55 
O1Y H21 H21 H  0 1 N N N N N N -38.489 -41.730 -45.993 7.549   -4.094 -1.564 H21 O1Y 56 
O1Y H22 H22 H  0 1 N N N N N N -37.994 -41.902 -47.712 8.296   -2.479 -1.567 H22 O1Y 57 
O1Y H23 H23 H  0 1 N N N N N N -38.681 -43.308 -46.829 7.803   -3.229 -0.030 H23 O1Y 58 
O1Y H24 H24 H  0 1 N N N N N N -37.189 -45.594 -51.894 10.021  1.090  1.725  H24 O1Y 59 
O1Y H25 H25 H  0 1 N N N N N N -37.939 -45.551 -50.262 9.128   -0.450 1.733  H25 O1Y 60 
O1Y H26 H26 H  0 1 N N N N N N -37.284 -44.045 -50.990 9.616   0.288  0.188  H26 O1Y 61 
# 
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 
O1Y C19 O3  SING N N 1  
O1Y O3  C12 SING N N 2  
O1Y CL1 C13 SING N N 3  
O1Y C12 C13 DOUB Y N 4  
O1Y C12 C11 SING Y N 5  
O1Y C13 C8  SING Y N 6  
O1Y C11 C10 DOUB Y N 7  
O1Y C8  N5  SING N N 8  
O1Y C8  C9  DOUB Y N 9  
O1Y C10 C9  SING Y N 10 
O1Y C10 O2  SING N N 11 
O1Y C18 C17 DOUB N N 12 
O1Y N5  C7  SING N N 13 
O1Y C15 O2  SING N N 14 
O1Y C9  CL2 SING N N 15 
O1Y C6  N2  DOUB Y N 16 
O1Y C6  N3  SING Y N 17 
O1Y N2  C5  SING Y N 18 
O1Y C17 C16 SING N N 19 
O1Y C7  O1  DOUB N N 20 
O1Y C7  N4  SING N N 21 
O1Y N3  C3  DOUB Y N 22 
O1Y N4  C5  SING N N 23 
O1Y N4  C14 SING N N 24 
O1Y C5  C4  DOUB Y N 25 
O1Y C16 N6  SING N N 26 
O1Y C16 O4  DOUB N N 27 
O1Y N6  C2  SING N N 28 
O1Y C3  C4  SING Y N 29 
O1Y C3  N1  SING N N 30 
O1Y N1  C1  SING N N 31 
O1Y C2  C1  SING Y N 32 
O1Y C2  C20 DOUB Y N 33 
O1Y C1  N8  DOUB Y N 34 
O1Y C20 N7  SING Y N 35 
O1Y N8  N7  SING Y N 36 
O1Y N7  C21 SING N N 37 
O1Y C21 C22 SING N N 38 
O1Y C22 O5  SING N N 39 
O1Y C11 H1  SING N N 40 
O1Y C18 H2  SING N N 41 
O1Y C18 H3  SING N N 42 
O1Y C17 H5  SING N N 43 
O1Y N6  H7  SING N N 44 
O1Y C20 H8  SING N N 45 
O1Y C21 H9  SING N N 46 
O1Y C21 H10 SING N N 47 
O1Y C22 H11 SING N N 48 
O1Y C22 H12 SING N N 49 
O1Y O5  H13 SING N N 50 
O1Y N1  H14 SING N N 51 
O1Y C4  H15 SING N N 52 
O1Y C6  H16 SING N N 53 
O1Y C14 H17 SING N N 54 
O1Y C14 H18 SING N N 55 
O1Y C14 H19 SING N N 56 
O1Y N5  H20 SING N N 57 
O1Y C15 H21 SING N N 58 
O1Y C15 H22 SING N N 59 
O1Y C15 H23 SING N N 60 
O1Y C19 H24 SING N N 61 
O1Y C19 H25 SING N N 62 
O1Y C19 H26 SING N N 63 
# 
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 
O1Y SMILES           ACDLabs              12.01 "c3(c(c(NC(N(c2cc(Nc1c(NC(/C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)Cl)OC"                                                                                                                            
O1Y InChI            InChI                1.03  "InChI=1S/C22H24Cl2N8O5/c1-5-17(34)27-12-10-32(6-7-33)30-21(12)28-15-9-16(26-11-25-15)31(2)22(35)29-20-18(23)13(36-3)8-14(37-4)19(20)24/h5,8-11,33H,1,6-7H2,2-4H3,(H,27,34)(H,29,35)(H,25,26,28,30)" 
O1Y InChIKey         InChI                1.03  HSSHOHYWEFZQKI-UHFFFAOYSA-N                                                                                                                                                                          
O1Y SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl"                                                                                                                                   
O1Y SMILES           CACTVS               3.385 "COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl"                                                                                                                                   
O1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl"                                                                                                                                 
O1Y SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl"                                                                                                                                 
# 
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 
O1Y "SYSTEMATIC NAME" ACDLabs              12.01 "N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide"     
O1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[[6-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]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 
O1Y "Create component" 2019-06-04 RCSB 
O1Y "Initial release"  2019-06-19 RCSB 
O1Y "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            O1Y 
_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               C18 
_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      ? 
# 
