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 2019-06-14 _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 # # 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.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 -36.026 -43.633 -47.109 6.097 -1.285 -0.659 C10 O1Y 1 O1Y C11 C2 C 0 1 Y 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 -23.509 -44.239 -46.886 -9.603 3.766 -0.911 C18 O1Y 3 O1Y C17 C4 C 0 1 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 -23.472 -45.985 -45.061 -7.880 2.123 -0.441 C16 O1Y 5 O1Y O4 O1 O 0 1 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 -24.675 -45.486 -44.827 -6.569 1.810 -0.417 N6 O1Y 7 O1Y C2 C6 C 0 1 Y 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 -25.254 -47.075 -43.143 -6.971 -0.475 0.414 C20 O1Y 9 O1Y N7 N2 N 0 1 Y 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 -26.562 -48.273 -41.430 -6.651 -2.835 1.227 C21 O1Y 11 O1Y C22 C9 C 0 1 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 -27.546 -48.766 -39.312 -6.551 -5.212 0.804 O5 O1Y 13 O1Y N8 N3 N 0 1 Y 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 -26.693 -45.655 -43.645 -4.830 0.071 0.086 C1 O1Y 15 O1Y N1 N4 N 0 1 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 -28.448 -44.681 -44.827 -2.426 0.267 -0.024 C3 O1Y 17 O1Y C4 C12 C 0 1 Y 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 -28.713 -43.604 -45.531 -2.294 -0.982 0.417 N3 O1Y 19 O1Y C6 C13 C 0 1 Y 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 -30.751 -44.511 -46.181 0.003 -0.809 0.439 N2 O1Y 21 O1Y C5 C14 C 0 1 Y 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 -31.506 -46.571 -45.494 1.128 1.163 -0.215 N4 O1Y 23 O1Y C14 C15 C 0 1 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 -32.726 -46.374 -46.072 2.324 0.560 -0.063 C7 O1Y 25 O1Y O1 O3 O 0 1 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 -32.911 -45.226 -46.740 3.460 1.257 -0.266 N5 O1Y 27 O1Y C8 C17 C 0 1 Y 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 -34.395 -45.336 -48.550 5.767 1.237 0.452 C13 O1Y 29 O1Y CL1 CL1 CL 0 0 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 -34.824 -44.053 -46.590 4.868 -0.647 -0.743 C9 O1Y 31 O1Y CL2 CL2 CL 0 0 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 -36.740 -42.791 -46.323 6.262 -2.518 -1.208 O2 O1Y 33 O1Y C15 C20 C 0 1 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 -35.596 -44.926 -49.079 6.995 0.597 0.534 C12 O1Y 35 O1Y O3 O5 O 0 1 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 -37.144 -45.132 -50.897 9.274 0.492 1.203 C19 O1Y 37 O1Y H1 H1 H 0 1 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 -24.555 -44.116 -46.645 -9.918 4.746 -1.238 H2 O1Y 39 O1Y H3 H3 H 0 1 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 -21.615 -45.426 -46.307 -7.574 4.186 -1.194 H5 O1Y 41 O1Y H7 H7 H 0 1 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 -24.360 -47.679 -43.101 -8.050 -0.441 0.468 H8 O1Y 43 O1Y H9 H9 H 0 1 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 -25.600 -48.505 -40.950 -7.740 -2.861 1.207 H10 O1Y 45 O1Y H11 H11 H 0 1 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 -28.558 -47.752 -40.807 -5.007 -3.917 0.350 H12 O1Y 47 O1Y H13 H13 H 0 1 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 -26.863 -43.725 -44.099 -3.772 1.688 -0.641 H14 O1Y 49 O1Y H15 H15 H 0 1 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 -30.070 -42.598 -46.818 -1.030 -2.513 1.001 H16 O1Y 51 O1Y H17 H17 H 0 1 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 -32.002 -47.903 -43.951 1.931 2.826 -1.209 H18 O1Y 53 O1Y H19 H19 H 0 1 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 -32.143 -44.590 -46.811 3.418 2.204 -0.469 H20 O1Y 55 O1Y H21 H21 H 0 1 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 -37.994 -41.902 -47.712 8.296 -2.479 -1.567 H22 O1Y 57 O1Y H23 H23 H 0 1 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 -37.189 -45.594 -51.894 10.021 1.090 1.725 H24 O1Y 59 O1Y H25 H25 H 0 1 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 -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 ##