data_YY4 # _chem_comp.id YY4 _chem_comp.name "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-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 "C30 H33 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 2017-02-03 _chem_comp.pdbx_modified_date 2019-01-11 _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 626.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YY4 _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 5UON _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 YY4 CBB C1 C 0 1 N N N -9.204 10.637 10.484 -1.280 6.893 -2.428 CBB YY4 1 YY4 OAZ O1 O 0 1 N N N -10.439 10.803 11.186 -0.791 5.551 -2.469 OAZ YY4 2 YY4 CAA C2 C 0 1 Y N N -11.407 11.520 10.529 -0.383 5.007 -1.292 CAA YY4 3 YY4 CAB C3 C 0 1 Y N N -12.604 11.541 11.197 0.103 3.708 -1.260 CAB YY4 4 YY4 CLX CL1 CL 0 0 N N N -12.703 10.756 12.726 0.189 2.777 -2.722 CLX YY4 5 YY4 CAF C4 C 0 1 Y N N -11.267 12.175 9.275 -0.447 5.753 -0.124 CAF YY4 6 YY4 CAE C5 C 0 1 Y N N -12.376 12.841 8.714 -0.029 5.200 1.077 CAE YY4 7 YY4 OBA O2 O 0 1 N N N -12.425 13.550 7.522 -0.092 5.932 2.220 OBA YY4 8 YY4 CBC C6 C 0 1 N N N -11.147 13.673 6.859 -0.599 7.264 2.111 CBC YY4 9 YY4 CAD C7 C 0 1 Y N N -13.559 12.833 9.405 0.452 3.899 1.112 CAD YY4 10 YY4 CLY CL2 CL 0 0 N N N -14.929 13.616 8.759 0.974 3.207 2.616 CLY YY4 11 YY4 CAC C8 C 0 1 Y N N -13.683 12.176 10.632 0.520 3.153 -0.057 CAC YY4 12 YY4 NAG N1 N 0 1 N N N -14.995 12.354 11.206 1.006 1.840 -0.023 NAG YY4 13 YY4 CAL C9 C 0 1 N N N -15.920 11.280 11.286 0.167 0.808 0.182 CAL YY4 14 YY4 OBQ O3 O 0 1 N N N -15.704 10.293 10.587 -1.015 1.045 0.334 OBQ YY4 15 YY4 CAH C10 C 0 1 N N N -14.997 13.411 12.214 2.442 1.569 -0.216 CAH YY4 16 YY4 C5 C11 C 0 1 Y N N -16.236 13.498 12.865 2.870 0.123 -0.162 C5 YY4 17 YY4 C6 C12 C 0 1 Y N N -16.463 14.656 13.575 4.180 -0.260 -0.327 C6 YY4 18 YY4 N1 N2 N 0 1 Y N N -17.640 14.832 14.231 4.477 -1.553 -0.266 N1 YY4 19 YY4 C2 C13 C 0 1 Y N N -18.594 13.887 14.128 3.532 -2.457 -0.051 C2 YY4 20 YY4 NAQ N3 N 0 1 N N N -19.828 14.165 14.840 3.886 -3.795 0.006 NAQ YY4 21 YY4 CAR C14 C 0 1 Y N N -20.990 13.349 14.971 5.233 -4.165 -0.046 CAR YY4 22 YY4 CAS C15 C 0 1 Y N N -21.179 12.186 14.252 6.201 -3.349 0.524 CAS YY4 23 YY4 CAT C16 C 0 1 Y N N -22.364 11.461 14.441 7.531 -3.717 0.472 CAT YY4 24 YY4 CAU C17 C 0 1 Y N N -23.369 11.920 15.292 7.899 -4.897 -0.148 CAU YY4 25 YY4 CAV C18 C 0 1 Y N N -23.182 13.097 16.005 6.938 -5.712 -0.716 CAV YY4 26 YY4 CAW C19 C 0 1 Y N N -21.992 13.798 15.848 5.606 -5.353 -0.662 CAW YY4 27 YY4 N3 N4 N 0 1 Y N N -18.383 12.757 13.425 2.260 -2.122 0.112 N3 YY4 28 YY4 C4 C20 C 0 1 Y N N -17.242 12.539 12.745 1.892 -0.847 0.063 C4 YY4 29 YY4 NAK N5 N 0 1 N N N -17.030 11.358 12.061 0.571 -0.469 0.225 NAK YY4 30 YY4 CBD C21 C 0 1 N N S -18.180 10.593 11.520 -0.432 -1.512 0.454 CBD YY4 31 YY4 CBH C22 C 0 1 N N N -19.385 11.408 11.006 -1.610 -1.379 -0.543 CBH YY4 32 YY4 CBE C23 C 0 1 N N N -18.689 9.761 12.680 -1.150 -1.304 1.814 CBE YY4 33 YY4 CBF C24 C 0 1 N N N -20.059 9.354 12.212 -2.520 -1.976 1.587 CBF YY4 34 YY4 NBG N6 N 0 1 N N N -20.472 10.432 11.265 -2.753 -2.015 0.136 NBG YY4 35 YY4 CBI C25 C 0 1 N N N -21.705 10.528 10.775 -3.833 -2.544 -0.472 CBI YY4 36 YY4 OBK O4 O 0 1 N N N -22.016 11.443 10.013 -3.921 -2.519 -1.685 OBK YY4 37 YY4 CBJ C26 C 0 1 N N N -22.685 9.399 11.203 -4.906 -3.150 0.331 CBJ YY4 38 YY4 CBL C27 C 0 1 N N N -24.132 9.369 10.698 -5.972 -3.672 -0.269 CBL YY4 39 YY4 CBM C28 C 0 1 N N N -25.106 8.287 11.138 -7.071 -4.293 0.553 CBM YY4 40 YY4 NBN N7 N 0 1 N N N -26.020 8.992 12.094 -8.354 -3.661 0.214 NBN YY4 41 YY4 CBP C29 C 0 1 N N N -25.359 9.380 13.375 -8.740 -3.964 -1.171 CBP YY4 42 YY4 CBO C30 C 0 1 N N N -27.266 8.226 12.332 -9.406 -4.068 1.155 CBO YY4 43 YY4 H1 H1 H 0 1 N N N -8.507 10.051 11.101 -1.572 7.204 -3.432 H1 YY4 44 YY4 H2 H2 H 0 1 N N N -9.389 10.109 9.537 -2.144 6.945 -1.766 H2 YY4 45 YY4 H3 H3 H 0 1 N N N -8.766 11.624 10.274 -0.497 7.554 -2.057 H3 YY4 46 YY4 H4 H4 H 0 1 N N N -10.320 12.163 8.757 -0.821 6.766 -0.151 H4 YY4 47 YY4 H5 H5 H 0 1 N N N -11.270 14.245 5.927 -0.595 7.736 3.093 H5 YY4 48 YY4 H6 H6 H 0 1 N N N -10.440 14.196 7.520 0.031 7.837 1.430 H6 YY4 49 YY4 H7 H7 H 0 1 N N N -10.757 12.671 6.625 -1.618 7.235 1.725 H7 YY4 50 YY4 H8 H8 H 0 1 N N N -14.216 13.196 12.959 2.734 1.971 -1.186 H8 YY4 51 YY4 H9 H9 H 0 1 N N N -14.782 14.372 11.724 2.994 2.112 0.551 H9 YY4 52 YY4 H10 H10 H 0 1 N N N -15.705 15.425 13.610 4.951 0.476 -0.503 H10 YY4 53 YY4 H11 H11 H 0 1 N N N -19.869 15.051 15.302 3.198 -4.475 0.081 H11 YY4 54 YY4 H12 H12 H 0 1 N N N -20.428 11.841 13.557 5.914 -2.426 1.008 H12 YY4 55 YY4 H13 H13 H 0 1 N N N -22.502 10.527 13.916 8.285 -3.083 0.915 H13 YY4 56 YY4 H14 H14 H 0 1 N N N -24.288 11.363 15.396 8.940 -5.183 -0.188 H14 YY4 57 YY4 H15 H15 H 0 1 N N N -23.950 13.462 16.671 7.229 -6.633 -1.199 H15 YY4 58 YY4 H16 H16 H 0 1 N N N -21.834 14.706 16.411 4.855 -5.992 -1.102 H16 YY4 59 YY4 H17 H17 H 0 1 N N N -17.835 9.924 10.718 0.019 -2.503 0.398 H17 YY4 60 YY4 H18 H18 H 0 1 N N N -19.293 11.645 9.936 -1.822 -0.328 -0.741 H18 YY4 61 YY4 H19 H19 H 0 1 N N N -19.524 12.338 11.577 -1.382 -1.902 -1.472 H19 YY4 62 YY4 H20 H20 H 0 1 N N N -18.050 8.882 12.850 -0.605 -1.800 2.617 H20 YY4 63 YY4 H21 H21 H 0 1 N N N -18.745 10.357 13.603 -1.269 -0.242 2.029 H21 YY4 64 YY4 H22 H22 H 0 1 N N N -20.757 9.295 13.060 -2.506 -2.990 1.988 H22 YY4 65 YY4 H23 H23 H 0 1 N N N -20.021 8.381 11.700 -3.303 -1.395 2.076 H23 YY4 66 YY4 H24 H24 H 0 1 N N N -22.340 8.622 11.868 -4.828 -3.172 1.408 H24 YY4 67 YY4 H25 H25 H 0 1 N N N -24.468 10.134 10.014 -6.050 -3.650 -1.346 H25 YY4 68 YY4 H26 H26 H 0 1 N N N -25.668 7.893 10.278 -7.125 -5.361 0.341 H26 YY4 69 YY4 H27 H27 H 0 1 N N N -24.576 7.463 11.639 -6.861 -4.144 1.612 H27 YY4 70 YY4 H29 H29 H 0 1 N N N -26.086 9.890 14.024 -8.838 -5.043 -1.293 H29 YY4 71 YY4 H30 H30 H 0 1 N N N -24.985 8.478 13.882 -9.692 -3.484 -1.395 H30 YY4 72 YY4 H31 H31 H 0 1 N N N -24.519 10.057 13.163 -7.975 -3.590 -1.851 H31 YY4 73 YY4 H32 H32 H 0 1 N N N -27.907 8.777 13.037 -9.125 -3.770 2.165 H32 YY4 74 YY4 H33 H33 H 0 1 N N N -27.800 8.090 11.380 -10.344 -3.586 0.881 H33 YY4 75 YY4 H34 H34 H 0 1 N N N -27.016 7.242 12.756 -9.529 -5.150 1.117 H34 YY4 76 # 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 YY4 CBC OBA SING N N 1 YY4 OBA CAE SING N N 2 YY4 CAE CAF DOUB Y N 3 YY4 CAE CAD SING Y N 4 YY4 CLY CAD SING N N 5 YY4 CAF CAA SING Y N 6 YY4 CAD CAC DOUB Y N 7 YY4 OBK CBI DOUB N N 8 YY4 CBB OAZ SING N N 9 YY4 CAA OAZ SING N N 10 YY4 CAA CAB DOUB Y N 11 YY4 OBQ CAL DOUB N N 12 YY4 CAC CAB SING Y N 13 YY4 CAC NAG SING N N 14 YY4 CBL CBM SING N N 15 YY4 CBL CBJ DOUB N E 16 YY4 CBI CBJ SING N N 17 YY4 CBI NBG SING N N 18 YY4 CBH NBG SING N N 19 YY4 CBH CBD SING N N 20 YY4 CBM NBN SING N N 21 YY4 CAB CLX SING N N 22 YY4 NAG CAL SING N N 23 YY4 NAG CAH SING N N 24 YY4 NBG CBF SING N N 25 YY4 CAL NAK SING N N 26 YY4 CBD NAK SING N N 27 YY4 CBD CBE SING N N 28 YY4 NAK C4 SING N N 29 YY4 NBN CBO SING N N 30 YY4 NBN CBP SING N N 31 YY4 CBF CBE SING N N 32 YY4 CAH C5 SING N N 33 YY4 C4 C5 DOUB Y N 34 YY4 C4 N3 SING Y N 35 YY4 C5 C6 SING Y N 36 YY4 N3 C2 DOUB Y N 37 YY4 C6 N1 DOUB Y N 38 YY4 C2 N1 SING Y N 39 YY4 C2 NAQ SING N N 40 YY4 CAS CAT DOUB Y N 41 YY4 CAS CAR SING Y N 42 YY4 CAT CAU SING Y N 43 YY4 NAQ CAR SING N N 44 YY4 CAR CAW DOUB Y N 45 YY4 CAU CAV DOUB Y N 46 YY4 CAW CAV SING Y N 47 YY4 CBB H1 SING N N 48 YY4 CBB H2 SING N N 49 YY4 CBB H3 SING N N 50 YY4 CAF H4 SING N N 51 YY4 CBC H5 SING N N 52 YY4 CBC H6 SING N N 53 YY4 CBC H7 SING N N 54 YY4 CAH H8 SING N N 55 YY4 CAH H9 SING N N 56 YY4 C6 H10 SING N N 57 YY4 NAQ H11 SING N N 58 YY4 CAS H12 SING N N 59 YY4 CAT H13 SING N N 60 YY4 CAU H14 SING N N 61 YY4 CAV H15 SING N N 62 YY4 CAW H16 SING N N 63 YY4 CBD H17 SING N N 64 YY4 CBH H18 SING N N 65 YY4 CBH H19 SING N N 66 YY4 CBE H20 SING N N 67 YY4 CBE H21 SING N N 68 YY4 CBF H22 SING N N 69 YY4 CBF H23 SING N N 70 YY4 CBJ H24 SING N N 71 YY4 CBL H25 SING N N 72 YY4 CBM H26 SING N N 73 YY4 CBM H27 SING N N 74 YY4 CBP H29 SING N N 75 YY4 CBP H30 SING N N 76 YY4 CBP H31 SING N N 77 YY4 CBO H32 SING N N 78 YY4 CBO H33 SING N N 79 YY4 CBO H34 SING N N 80 # 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 YY4 SMILES ACDLabs 12.01 "COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)C)=O)=O" YY4 InChI InChI 1.03 "InChI=1S/C30H33Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5-11,15-16,21H,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1" YY4 InChIKey InChI 1.03 PBXZRBBBLQGCRI-MAIVGLDJSA-N YY4 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl" YY4 SMILES CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl" YY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl" YY4 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CC=CC(=O)N1CCC(C1)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 YY4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" YY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[(3~{S})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-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 YY4 "Create component" 2017-02-03 RCSB YY4 "Initial release" 2019-01-16 RCSB #