data_YY5 # _chem_comp.id YY5 _chem_comp.name "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 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 2017-02-03 _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 592.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YY5 _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 5UOL _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 YY5 CAI C1 C 0 1 N N N -11.735 13.993 7.635 4.290 -5.436 -2.212 CAI YY5 1 YY5 OAH O1 O 0 1 N N N -12.287 12.687 7.513 3.828 -4.087 -2.295 OAH YY5 2 YY5 CAE C2 C 0 1 Y N N -12.351 12.059 8.704 3.439 -3.495 -1.135 CAE YY5 3 YY5 CAD C3 C 0 1 Y N N -13.545 12.139 9.374 2.975 -2.188 -1.145 CAD YY5 4 YY5 CLL CL1 CL 0 0 N N N -14.920 12.968 8.849 2.891 -1.307 -2.639 CLL YY5 5 YY5 CAF C4 C 0 1 Y N N -11.294 11.348 9.235 3.500 -4.200 0.057 CAF YY5 6 YY5 CAA C5 C 0 1 Y N N -11.468 10.732 10.460 3.103 -3.598 1.242 CAA YY5 7 YY5 OAG O2 O 0 1 N N N -10.520 9.996 11.076 3.164 -4.291 2.410 OAG YY5 8 YY5 CAJ C6 C 0 1 N N N -9.200 10.121 10.576 3.647 -5.634 2.343 CAJ YY5 9 YY5 CAB C7 C 0 1 Y N N -12.675 10.815 11.149 2.644 -2.289 1.235 CAB YY5 10 YY5 CLK CL2 CL 0 0 N N N -12.742 10.046 12.602 2.147 -1.536 2.717 CLK YY5 11 YY5 CAC C8 C 0 1 Y N N -13.720 11.531 10.576 2.577 -1.584 0.041 CAC YY5 12 YY5 NAM N1 N 0 1 N N N -15.014 11.689 11.261 2.108 -0.264 0.032 NAM YY5 13 YY5 CAR C9 C 0 1 N N N -15.864 10.642 11.288 0.799 -0.006 -0.140 CAR YY5 14 YY5 OAW O3 O 0 1 N N N -15.632 9.674 10.573 0.039 -0.944 -0.285 OAW YY5 15 YY5 CAN C10 C 0 1 N N N -14.866 12.483 12.483 3.042 0.862 0.216 CAN YY5 16 YY5 C5 C11 C 0 1 Y N N -16.140 12.699 13.018 2.445 2.247 0.191 C5 YY5 17 YY5 C6 C12 C 0 1 Y N N -16.347 13.860 13.735 3.210 3.377 0.351 C6 YY5 18 YY5 N1 N2 N 0 1 Y N N -17.577 14.095 14.265 2.609 4.561 0.317 N1 YY5 19 YY5 C2 C13 C 0 1 Y N N -18.560 13.190 14.089 1.301 4.654 0.132 C2 YY5 20 YY5 NAX N3 N 0 1 N N N -19.834 13.492 14.675 0.715 5.907 0.103 NAX YY5 21 YY5 CAY C14 C 0 1 N N N -20.835 12.436 14.480 1.540 7.105 0.274 CAY YY5 22 YY5 CBA C15 C 0 1 N N N -21.424 12.594 13.075 2.134 7.512 -1.076 CBA YY5 23 YY5 CAZ C16 C 0 1 N N N -21.964 12.643 15.542 0.677 8.246 0.816 CAZ YY5 24 YY5 N3 N4 N 0 1 Y N N -18.359 12.062 13.382 0.534 3.583 -0.025 N3 YY5 25 YY5 C4 C17 C 0 1 Y N N -17.188 11.799 12.801 1.068 2.368 -0.002 C4 YY5 26 YY5 NAQ N5 N 0 1 N N N -16.963 10.645 12.088 0.292 1.234 -0.158 NAQ YY5 27 YY5 CBB C18 C 0 1 N N S -18.133 9.826 11.572 -1.151 1.396 -0.352 CBB YY5 28 YY5 CBF C19 C 0 1 N N N -19.277 10.544 10.858 -1.948 0.528 0.654 CBF YY5 29 YY5 CBC C20 C 0 1 N N N -18.768 9.207 12.772 -1.601 0.791 -1.709 CBC YY5 30 YY5 CBD C21 C 0 1 N N N -19.992 8.651 12.193 -3.079 0.428 -1.453 CBD YY5 31 YY5 NBE N6 N 0 1 N N N -20.476 9.733 11.275 -3.249 0.292 0.001 NBE YY5 32 YY5 CBG C22 C 0 1 N N N -21.791 9.949 10.964 -4.403 0.000 0.633 CBG YY5 33 YY5 OBH O4 O 0 1 N N N -22.159 10.869 10.240 -4.427 -0.088 1.846 OBH YY5 34 YY5 CBI C23 C 0 1 N N N -22.858 9.024 11.615 -5.634 -0.212 -0.144 CBI YY5 35 YY5 CBJ C24 C 0 1 N N N -24.377 9.174 11.342 -6.773 -0.500 0.479 CBJ YY5 36 YY5 CBK C25 C 0 1 N N N -25.398 8.209 11.990 -8.033 -0.717 -0.317 CBK YY5 37 YY5 NBL N7 N 0 1 N N N -26.259 9.024 12.930 -8.606 -2.027 0.021 NBL YY5 38 YY5 CBN C26 C 0 1 N N N -25.576 9.453 14.181 -9.951 -2.177 -0.551 CBN YY5 39 YY5 CBM C27 C 0 1 N N N -27.550 8.357 13.256 -7.724 -3.117 -0.418 CBM YY5 40 YY5 H1 H1 H 0 1 N N N -11.700 14.471 6.645 3.496 -6.068 -1.814 H1 YY5 41 YY5 H2 H2 H 0 1 N N N -12.362 14.594 8.310 4.568 -5.787 -3.206 H2 YY5 42 YY5 H3 H3 H 0 1 N N N -10.717 13.924 8.045 5.157 -5.484 -1.554 H3 YY5 43 YY5 H4 H4 H 0 1 N N N -10.355 11.275 8.707 3.858 -5.220 0.064 H4 YY5 44 YY5 H5 H5 H 0 1 N N N -8.525 9.476 11.157 3.645 -6.071 3.342 H5 YY5 45 YY5 H6 H6 H 0 1 N N N -9.178 9.817 9.519 3.003 -6.220 1.689 H6 YY5 46 YY5 H7 H7 H 0 1 N N N -8.873 11.168 10.663 4.663 -5.635 1.949 H7 YY5 47 YY5 H8 H8 H 0 1 N N N -14.244 11.938 13.209 3.546 0.728 1.174 H8 YY5 48 YY5 H9 H9 H 0 1 N N N -14.393 13.447 12.246 3.797 0.806 -0.568 H9 YY5 49 YY5 H10 H10 H 0 1 N N N -15.545 14.570 13.873 4.277 3.304 0.502 H10 YY5 50 YY5 H11 H11 H 0 1 N N N -19.706 13.629 15.657 -0.242 5.992 -0.031 H11 YY5 51 YY5 H12 H12 H 0 1 N N N -20.389 11.437 14.597 2.346 6.894 0.977 H12 YY5 52 YY5 H13 H13 H 0 1 N N N -22.179 11.813 12.903 2.748 8.404 -0.949 H13 YY5 53 YY5 H14 H14 H 0 1 N N N -21.894 13.584 12.984 2.750 6.700 -1.462 H14 YY5 54 YY5 H15 H15 H 0 1 N N N -20.622 12.499 12.328 1.329 7.723 -1.779 H15 YY5 55 YY5 H16 H16 H 0 1 N N N -21.543 12.530 16.552 0.253 7.956 1.778 H16 YY5 56 YY5 H17 H17 H 0 1 N N N -22.389 13.652 15.433 1.291 9.138 0.943 H17 YY5 57 YY5 H18 H18 H 0 1 N N N -22.754 11.893 15.388 -0.129 8.458 0.113 H18 YY5 58 YY5 H19 H19 H 0 1 N N N -17.749 9.032 10.915 -1.438 2.444 -0.278 H19 YY5 59 YY5 H20 H20 H 0 1 N N N -19.141 10.522 9.767 -1.435 -0.417 0.829 H20 YY5 60 YY5 H21 H21 H 0 1 N N N -19.365 11.587 11.196 -2.086 1.066 1.592 H21 YY5 61 YY5 H22 H22 H 0 1 N N N -18.132 8.419 13.203 -1.518 1.529 -2.507 H22 YY5 62 YY5 H23 H23 H 0 1 N N N -18.992 9.960 13.542 -1.018 -0.099 -1.947 H23 YY5 63 YY5 H24 H24 H 0 1 N N N -20.735 8.440 12.976 -3.726 1.219 -1.830 H24 YY5 64 YY5 H25 H25 H 0 1 N N N -19.777 7.729 11.633 -3.319 -0.514 -1.946 H25 YY5 65 YY5 H26 H26 H 0 1 N N N -22.527 8.244 12.285 -5.613 -0.134 -1.221 H26 YY5 66 YY5 H27 H27 H 0 1 N N N -24.727 9.962 10.691 -6.794 -0.578 1.556 H27 YY5 67 YY5 H28 H28 H 0 1 N N N -26.024 7.747 11.213 -8.753 0.066 -0.080 H28 YY5 68 YY5 H29 H29 H 0 1 N N N -24.870 7.424 12.550 -7.801 -0.687 -1.382 H29 YY5 69 YY5 H31 H31 H 0 1 N N N -26.274 10.036 14.799 -9.897 -2.089 -1.636 H31 YY5 70 YY5 H32 H32 H 0 1 N N N -25.245 8.566 14.740 -10.352 -3.155 -0.285 H32 YY5 71 YY5 H33 H33 H 0 1 N N N -24.704 10.074 13.928 -10.603 -1.398 -0.155 H33 YY5 72 YY5 H34 H34 H 0 1 N N N -28.130 8.994 13.940 -6.756 -3.021 0.075 H34 YY5 73 YY5 H35 H35 H 0 1 N N N -28.123 8.195 12.331 -8.172 -4.075 -0.155 H35 YY5 74 YY5 H36 H36 H 0 1 N N N -27.351 7.388 13.738 -7.589 -3.063 -1.498 H36 YY5 75 # 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 YY5 OAH CAI SING N N 1 YY5 OAH CAE SING N N 2 YY5 CAE CAF DOUB Y N 3 YY5 CAE CAD SING Y N 4 YY5 CLL CAD SING N N 5 YY5 CAF CAA SING Y N 6 YY5 CAD CAC DOUB Y N 7 YY5 OBH CBG DOUB N N 8 YY5 CAA OAG SING N N 9 YY5 CAA CAB DOUB Y N 10 YY5 OAW CAR DOUB N N 11 YY5 CAJ OAG SING N N 12 YY5 CAC CAB SING Y N 13 YY5 CAC NAM SING N N 14 YY5 CBF NBE SING N N 15 YY5 CBF CBB SING N N 16 YY5 CBG NBE SING N N 17 YY5 CBG CBI SING N N 18 YY5 CAB CLK SING N N 19 YY5 NAM CAR SING N N 20 YY5 NAM CAN SING N N 21 YY5 NBE CBD SING N N 22 YY5 CAR NAQ SING N N 23 YY5 CBJ CBI DOUB N E 24 YY5 CBJ CBK SING N N 25 YY5 CBB NAQ SING N N 26 YY5 CBB CBC SING N N 27 YY5 CBK NBL SING N N 28 YY5 NAQ C4 SING N N 29 YY5 CBD CBC SING N N 30 YY5 CAN C5 SING N N 31 YY5 C4 C5 DOUB Y N 32 YY5 C4 N3 SING Y N 33 YY5 NBL CBM SING N N 34 YY5 NBL CBN SING N N 35 YY5 C5 C6 SING Y N 36 YY5 CBA CAY SING N N 37 YY5 N3 C2 DOUB Y N 38 YY5 C6 N1 DOUB Y N 39 YY5 C2 N1 SING Y N 40 YY5 C2 NAX SING N N 41 YY5 CAY NAX SING N N 42 YY5 CAY CAZ SING N N 43 YY5 CAI H1 SING N N 44 YY5 CAI H2 SING N N 45 YY5 CAI H3 SING N N 46 YY5 CAF H4 SING N N 47 YY5 CAJ H5 SING N N 48 YY5 CAJ H6 SING N N 49 YY5 CAJ H7 SING N N 50 YY5 CAN H8 SING N N 51 YY5 CAN H9 SING N N 52 YY5 C6 H10 SING N N 53 YY5 NAX H11 SING N N 54 YY5 CAY H12 SING N N 55 YY5 CBA H13 SING N N 56 YY5 CBA H14 SING N N 57 YY5 CBA H15 SING N N 58 YY5 CAZ H16 SING N N 59 YY5 CAZ H17 SING N N 60 YY5 CAZ H18 SING N N 61 YY5 CBB H19 SING N N 62 YY5 CBF H20 SING N N 63 YY5 CBF H21 SING N N 64 YY5 CBC H22 SING N N 65 YY5 CBC H23 SING N N 66 YY5 CBD H24 SING N N 67 YY5 CBD H25 SING N N 68 YY5 CBI H26 SING N N 69 YY5 CBJ H27 SING N N 70 YY5 CBK H28 SING N N 71 YY5 CBK H29 SING N N 72 YY5 CBN H31 SING N N 73 YY5 CBN H32 SING N N 74 YY5 CBN H33 SING N N 75 YY5 CBM H34 SING N N 76 YY5 CBM H35 SING N N 77 YY5 CBM H36 SING N N 78 # 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 YY5 SMILES ACDLabs 12.01 "COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O" YY5 InChI InChI 1.03 "InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1" YY5 InChIKey InChI 1.03 YDGYWUOFQSHNPV-DVBCCOPCSA-N YY5 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl" YY5 SMILES CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([CH]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl" YY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C" YY5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C" # 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 YY5 "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-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" YY5 "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-(propan-2-ylamino)-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 YY5 "Create component" 2017-02-03 RCSB YY5 "Modify formula" 2017-02-03 RCSB YY5 "Initial release" 2019-01-16 RCSB #