data_YY9 # _chem_comp.id YY9 _chem_comp.name "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H35 Cl2 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-05-26 _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 640.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YY9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5UR1 _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 YY9 CAI C1 C 0 1 N N N -41.495 10.837 27.978 0.596 7.301 -1.953 CAI YY9 1 YY9 OAH O1 O 0 1 N N N -42.608 11.546 28.567 0.072 5.979 -2.096 OAH YY9 2 YY9 CAE C2 C 0 1 Y N N -42.784 11.428 29.913 -0.017 5.226 -0.968 CAE YY9 3 YY9 CAD C3 C 0 1 Y N N -43.869 12.103 30.420 -0.517 3.934 -1.035 CAD YY9 4 YY9 CLL CL1 CL 0 0 N N N -44.915 12.937 29.388 -1.028 3.279 -2.559 CLL YY9 5 YY9 CAF C4 C 0 1 Y N N -41.963 10.732 30.768 0.396 5.748 0.249 CAF YY9 6 YY9 CAA C5 C 0 1 Y N N -42.248 10.728 32.146 0.306 4.980 1.400 CAA YY9 7 YY9 OAG O2 O 0 1 N N N -41.492 10.068 33.064 0.712 5.492 2.592 OAG YY9 8 YY9 CAJ C6 C 0 1 N N N -40.401 9.283 32.565 1.220 6.828 2.585 CAJ YY9 9 YY9 CAB C7 C 0 1 Y N N -43.357 11.392 32.673 -0.198 3.689 1.336 CAB YY9 10 YY9 CLK CL2 CL 0 0 N N N -43.567 11.259 34.429 -0.311 2.728 2.777 CLK YY9 11 YY9 CAC C8 C 0 1 Y N N -44.193 12.088 31.768 -0.608 3.164 0.117 CAC YY9 12 YY9 NAM N1 N 0 1 N N N -45.381 12.895 32.139 -1.112 1.860 0.051 NAM YY9 13 YY9 CAR C9 C 0 1 N N N -46.547 12.332 32.515 -0.287 0.820 -0.167 CAR YY9 14 YY9 OAW O3 O 0 1 N N N -46.649 11.139 32.265 0.901 1.043 -0.304 OAW YY9 15 YY9 CAN C10 C 0 1 N N N -44.927 14.091 32.922 -2.554 1.605 0.224 CAN YY9 16 YY9 C5 C11 C 0 1 Y N N -46.051 14.991 33.225 -3.003 0.168 0.136 C5 YY9 17 YY9 C6 C12 C 0 1 Y N N -45.843 16.344 33.415 -4.319 -0.199 0.280 C6 YY9 18 YY9 N1 N2 N 0 1 Y N N -46.913 17.162 33.743 -4.634 -1.486 0.189 N1 YY9 19 YY9 C2 C13 C 0 1 Y N N -48.136 16.630 33.846 -3.701 -2.399 -0.036 C2 YY9 20 YY9 NAX N3 N 0 1 N N N -49.216 17.570 34.190 -4.073 -3.731 -0.124 NAX YY9 21 YY9 CAY C14 C 0 1 Y N N -50.645 17.154 34.225 -5.401 -4.102 0.106 CAY YY9 22 YY9 CAZ C15 C 0 1 Y N N -51.174 16.160 33.391 -6.437 -3.269 -0.296 CAZ YY9 23 YY9 CBA C16 C 0 1 Y N N -52.531 15.843 33.473 -7.747 -3.639 -0.067 CBA YY9 24 YY9 CBB C17 C 0 1 Y N N -53.356 16.497 34.377 -8.029 -4.837 0.563 CBB YY9 25 YY9 CBC C18 C 0 1 Y N N -52.841 17.485 35.195 -7.000 -5.669 0.966 CBC YY9 26 YY9 CBD C19 C 0 1 Y N N -51.498 17.809 35.112 -5.687 -5.308 0.734 CBD YY9 27 YY9 N3 N4 N 0 1 Y N N -48.322 15.302 33.661 -2.422 -2.079 -0.180 N3 YY9 28 YY9 C4 C20 C 0 1 Y N N -47.315 14.480 33.337 -2.037 -0.812 -0.100 C4 YY9 29 YY9 NAQ N5 N 0 1 N N N -47.533 13.017 33.171 -0.708 -0.449 -0.241 NAQ YY9 30 YY9 CBE C21 C 0 1 N N N -49.002 12.761 32.935 0.281 -1.502 -0.482 CBE YY9 31 YY9 CBJ C22 C 0 1 N N N -49.511 11.831 34.022 1.315 -1.499 0.646 CBJ YY9 32 YY9 CBI C23 C 0 1 N N N -50.971 12.125 34.201 2.328 -2.623 0.409 CBI YY9 33 YY9 CBF C24 C 0 1 N N N -49.476 12.233 31.593 0.982 -1.247 -1.819 CBF YY9 34 YY9 CBG C25 C 0 1 N N N -50.959 11.867 31.619 1.992 -2.368 -2.084 CBG YY9 35 YY9 NBH N6 N 0 1 N N N -51.698 12.204 32.894 2.902 -2.467 -0.934 NBH YY9 36 YY9 CBK C26 C 0 1 N N N -53.027 12.567 32.957 4.237 -2.415 -1.109 CBK YY9 37 YY9 OBL O4 O 0 1 N N N -53.601 12.839 34.024 4.698 -2.182 -2.210 OBL YY9 38 YY9 CBM C27 C 0 1 N N N -53.877 12.665 31.659 5.137 -2.639 0.032 CBM YY9 39 YY9 CBN C28 C 0 1 N N N -55.360 13.102 31.789 6.453 -2.685 -0.158 CBN YY9 40 YY9 H1 H1 H 0 1 N N N -41.475 11.021 26.894 1.610 7.249 -1.554 H1 YY9 41 YY9 H2 H2 H 0 1 N N N -40.556 11.191 28.428 0.614 7.792 -2.926 H2 YY9 42 YY9 H3 H3 H 0 1 N N N -41.607 9.759 28.165 -0.034 7.870 -1.270 H3 YY9 43 YY9 H4 H4 H 0 1 N N N -41.108 10.194 30.386 0.789 6.752 0.300 H4 YY9 44 YY9 H5 H5 H 0 1 N N N -39.877 8.806 33.406 2.091 6.881 1.931 H5 YY9 45 YY9 H6 H6 H 0 1 N N N -40.787 8.507 31.887 0.450 7.508 2.221 H6 YY9 46 YY9 H7 H7 H 0 1 N N N -39.702 9.933 32.018 1.507 7.113 3.597 H7 YY9 47 YY9 H8 H8 H 0 1 N N N -44.476 13.751 33.866 -2.849 1.992 1.199 H8 YY9 48 YY9 H9 H9 H 0 1 N N N -44.177 14.640 32.334 -3.090 2.173 -0.536 H9 YY9 49 YY9 H10 H10 H 0 1 N N N -44.853 16.762 33.309 -5.081 0.543 0.463 H10 YY9 50 YY9 H11 H11 H 0 1 N N N -48.982 18.518 34.407 -3.412 -4.405 -0.346 H11 YY9 51 YY9 H12 H12 H 0 1 N N N -50.536 15.643 32.690 -6.217 -2.333 -0.788 H12 YY9 52 YY9 H13 H13 H 0 1 N N N -52.943 15.082 32.827 -8.553 -2.992 -0.380 H13 YY9 53 YY9 H14 H14 H 0 1 N N N -54.401 16.234 34.441 -9.054 -5.124 0.742 H14 YY9 54 YY9 H15 H15 H 0 1 N N N -53.482 18.001 35.894 -7.223 -6.604 1.458 H15 YY9 55 YY9 H16 H16 H 0 1 N N N -51.102 18.586 35.749 -4.884 -5.960 1.044 H16 YY9 56 YY9 H17 H17 H 0 1 N N N -49.513 13.723 33.087 -0.219 -2.470 -0.514 H17 YY9 57 YY9 H18 H18 H 0 1 N N N -49.371 10.783 33.719 1.832 -0.540 0.663 H18 YY9 58 YY9 H19 H19 H 0 1 N N N -48.970 12.016 34.962 0.812 -1.658 1.600 H19 YY9 59 YY9 H20 H20 H 0 1 N N N -51.077 13.087 34.724 3.121 -2.563 1.154 H20 YY9 60 YY9 H21 H21 H 0 1 N N N -51.421 11.326 34.809 1.827 -3.588 0.485 H21 YY9 61 YY9 H22 H22 H 0 1 N N N -48.892 11.336 31.337 0.243 -1.226 -2.619 H22 YY9 62 YY9 H23 H23 H 0 1 N N N -49.314 13.007 30.828 1.503 -0.290 -1.779 H23 YY9 63 YY9 H24 H24 H 0 1 N N N -51.452 12.399 30.792 1.463 -3.312 -2.214 H24 YY9 64 YY9 H25 H25 H 0 1 N N N -51.042 10.782 31.458 2.563 -2.140 -2.984 H25 YY9 65 YY9 H26 H26 H 0 1 N N N -53.448 12.436 30.695 4.730 -2.766 1.025 H26 YY9 66 YY9 H28 H28 H 0 1 N N N -56.358 13.369 32.105 6.860 -2.559 -1.150 H28 YY9 67 YY9 C1 C29 C 0 1 N N N ? ? ? 7.375 -2.915 1.012 C1 YY9 68 YY9 N2 N7 N 0 1 N N N ? ? ? 8.238 -4.072 0.735 N2 YY9 69 YY9 C7 C30 C 0 1 N N N ? ? ? 9.151 -3.793 -0.381 C7 YY9 70 YY9 C8 C31 C 0 1 N N N ? ? ? 8.982 -4.473 1.937 C8 YY9 71 YY9 H27 H27 H 0 1 N N N ? ? ? 7.993 -2.030 1.167 H27 YY9 72 YY9 H29 H29 H 0 1 N N N ? ? ? 6.785 -3.108 1.908 H29 YY9 73 YY9 H30 H30 H 0 1 N N N ? ? ? 9.781 -2.939 -0.130 H30 YY9 74 YY9 H31 H31 H 0 1 N N N ? ? ? 9.778 -4.666 -0.564 H31 YY9 75 YY9 H32 H32 H 0 1 N N N ? ? ? 8.572 -3.567 -1.276 H32 YY9 76 YY9 H33 H33 H 0 1 N N N ? ? ? 8.280 -4.741 2.726 H33 YY9 77 YY9 H34 H34 H 0 1 N N N ? ? ? 9.612 -5.331 1.704 H34 YY9 78 YY9 H35 H35 H 0 1 N N N ? ? ? 9.605 -3.644 2.271 H35 YY9 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 YY9 CAI OAH SING N N 1 YY9 OAH CAE SING N N 2 YY9 CLL CAD SING N N 3 YY9 CAE CAD DOUB Y N 4 YY9 CAE CAF SING Y N 5 YY9 CAD CAC SING Y N 6 YY9 CAF CAA DOUB Y N 7 YY9 CBF CBG SING N N 8 YY9 CBF CBE SING N N 9 YY9 CBG NBH SING N N 10 YY9 CBM CBN DOUB N Z 11 YY9 CBM CBK SING N N 12 YY9 CAC NAM SING N N 13 YY9 CAC CAB DOUB Y N 14 YY9 NAM CAR SING N N 15 YY9 NAM CAN SING N N 16 YY9 CAA CAB SING Y N 17 YY9 CAA OAG SING N N 18 YY9 OAW CAR DOUB N N 19 YY9 CAR NAQ SING N N 20 YY9 CAJ OAG SING N N 21 YY9 CAB CLK SING N N 22 YY9 NBH CBK SING N N 23 YY9 NBH CBI SING N N 24 YY9 CAN C5 SING N N 25 YY9 CBE NAQ SING N N 26 YY9 CBE CBJ SING N N 27 YY9 CBK OBL DOUB N N 28 YY9 NAQ C4 SING N N 29 YY9 C5 C4 DOUB Y N 30 YY9 C5 C6 SING Y N 31 YY9 C4 N3 SING Y N 32 YY9 CAZ CBA DOUB Y N 33 YY9 CAZ CAY SING Y N 34 YY9 C6 N1 DOUB Y N 35 YY9 CBA CBB SING Y N 36 YY9 N3 C2 DOUB Y N 37 YY9 N1 C2 SING Y N 38 YY9 C2 NAX SING N N 39 YY9 CBJ CBI SING N N 40 YY9 NAX CAY SING N N 41 YY9 CAY CBD DOUB Y N 42 YY9 CBB CBC DOUB Y N 43 YY9 CBD CBC SING Y N 44 YY9 CAI H1 SING N N 45 YY9 CAI H2 SING N N 46 YY9 CAI H3 SING N N 47 YY9 CAF H4 SING N N 48 YY9 CAJ H5 SING N N 49 YY9 CAJ H6 SING N N 50 YY9 CAJ H7 SING N N 51 YY9 CAN H8 SING N N 52 YY9 CAN H9 SING N N 53 YY9 C6 H10 SING N N 54 YY9 NAX H11 SING N N 55 YY9 CAZ H12 SING N N 56 YY9 CBA H13 SING N N 57 YY9 CBB H14 SING N N 58 YY9 CBC H15 SING N N 59 YY9 CBD H16 SING N N 60 YY9 CBE H17 SING N N 61 YY9 CBJ H18 SING N N 62 YY9 CBJ H19 SING N N 63 YY9 CBI H20 SING N N 64 YY9 CBI H21 SING N N 65 YY9 CBF H22 SING N N 66 YY9 CBF H23 SING N N 67 YY9 CBG H24 SING N N 68 YY9 CBG H25 SING N N 69 YY9 CBM H26 SING N N 70 YY9 CBN H28 SING N N 71 YY9 CBN C1 SING N N 72 YY9 C1 N2 SING N N 73 YY9 N2 C7 SING N N 74 YY9 N2 C8 SING N N 75 YY9 C1 H27 SING N N 76 YY9 C1 H29 SING N N 77 YY9 C7 H30 SING N N 78 YY9 C7 H31 SING N N 79 YY9 C7 H32 SING N N 80 YY9 C8 H33 SING N N 81 YY9 C8 H34 SING N N 82 YY9 C8 H35 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 YY9 SMILES ACDLabs 12.01 "COc1c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)Cl" YY9 InChI InChI 1.03 "InChI=1S/C31H35Cl2N7O4/c1-37(2)14-8-11-25(41)38-15-12-22(13-16-38)40-29-20(18-34-30(36-29)35-21-9-6-5-7-10-21)19-39(31(40)42)28-26(32)23(43-3)17-24(44-4)27(28)33/h5-11,17-18,22H,12-16,19H2,1-4H3,(H,34,35,36)" YY9 InChIKey InChI 1.03 YHIGPAIFBVOPKV-UHFFFAOYSA-N YY9 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl" YY9 SMILES CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)C=CCN(C)C)C2=O)c1Cl" YY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C/C=C/C(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl" YY9 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CC=CC(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)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 YY9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" YY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[1-[(~{E})-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-phenylazanyl-4~{H}-pyrimido[4,5-d]pyrimidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YY9 "Create component" 2017-02-09 RCSB YY9 "Initial release" 2017-05-31 RCSB #