data_YY7 # _chem_comp.id YY7 _chem_comp.name "3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 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 564.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YY7 _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 5UOK _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 YY7 CAI C1 C 0 1 N N N -9.452 -13.840 10.389 -4.142 4.935 2.338 CAI YY7 1 YY7 OAG O1 O 0 1 N N N -10.705 -13.860 11.085 -3.541 3.640 2.403 OAG YY7 2 YY7 CAA C2 C 0 1 Y N N -11.673 -13.161 10.458 -3.444 2.945 1.239 CAA YY7 3 YY7 CAB C3 C 0 1 Y N N -12.895 -13.114 11.138 -2.871 1.682 1.231 CAB YY7 4 YY7 CLJ CL1 CL 0 0 N N N -12.976 -13.909 12.626 -2.279 0.988 2.707 CLJ YY7 5 YY7 CAF C4 C 0 1 Y N N -11.496 -12.541 9.211 -3.923 3.498 0.060 CAF YY7 6 YY7 CAE C5 C 0 1 Y N N -12.545 -11.841 8.660 -3.825 2.790 -1.128 CAE YY7 7 YY7 OAH O2 O 0 1 N N N -12.518 -11.130 7.507 -4.295 3.332 -2.283 OAH YY7 8 YY7 CAJ C6 C 0 1 N N N -11.443 -11.360 6.598 -4.876 4.635 -2.198 CAJ YY7 9 YY7 CAD C7 C 0 1 Y N N -13.728 -11.792 9.338 -3.248 1.528 -1.139 CAD YY7 10 YY7 CLK CL2 CL 0 0 N N N -15.072 -10.979 8.770 -3.126 0.642 -2.627 CLK YY7 11 YY7 CAC C8 C 0 1 Y N N -13.932 -12.410 10.539 -2.773 0.973 0.041 CAC YY7 12 YY7 NAK N1 N 0 1 N N N -15.216 -12.260 11.182 -2.190 -0.301 0.031 NAK YY7 13 YY7 CAP C9 C 0 1 N N N -16.115 -13.244 11.183 -0.867 -0.444 -0.168 CAP YY7 14 YY7 OBL O3 O 0 1 N N N -15.954 -14.203 10.431 -0.196 0.556 -0.336 OBL YY7 15 YY7 CAL C10 C 0 1 N N N -15.102 -11.424 12.384 -3.016 -1.503 0.244 CAL YY7 16 YY7 C5 C11 C 0 1 Y N N -16.357 -11.150 12.894 -2.300 -2.830 0.216 C5 YY7 17 YY7 C6 C12 C 0 1 Y N N -16.551 -9.974 13.633 -2.958 -4.022 0.401 C6 YY7 18 YY7 N1 N2 N 0 1 Y N N -17.802 -9.730 14.171 -2.256 -5.149 0.361 N1 YY7 19 YY7 C2 C13 C 0 1 Y N N -18.804 -10.645 13.960 -0.948 -5.127 0.148 C2 YY7 20 YY7 NAU N3 N 0 1 N N N -20.074 -10.414 14.496 -0.255 -6.324 0.115 NAU YY7 21 YY7 CAV C14 C 0 1 N N N -21.128 -11.372 14.201 -0.967 -7.589 0.312 CAV YY7 22 YY7 N3 N4 N 0 1 Y N N -18.572 -11.774 13.247 -0.283 -3.995 -0.034 N3 YY7 23 YY7 C4 C15 C 0 1 Y N N -17.399 -12.044 12.676 -0.922 -2.832 -0.007 C4 YY7 24 YY7 NAO N5 N 0 1 N N N -17.197 -13.212 11.982 -0.252 -1.634 -0.188 NAO YY7 25 YY7 CAW C16 C 0 1 N N S -18.394 -13.995 11.474 1.195 -1.670 -0.413 CAW YY7 26 YY7 CBA C17 C 0 1 N N N -19.548 -13.189 10.928 1.933 -0.727 0.570 CBA YY7 27 YY7 CAX C18 C 0 1 N N N -18.956 -14.751 12.655 1.560 -1.040 -1.783 CAX YY7 28 YY7 CAY C19 C 0 1 N N N -20.378 -15.025 12.327 3.005 -0.545 -1.562 CAY YY7 29 YY7 NAZ N6 N 0 1 N N N -20.744 -14.003 11.331 3.194 -0.383 -0.113 NAZ YY7 30 YY7 CBB C20 C 0 1 N N N -22.012 -13.779 10.919 4.331 0.016 0.492 CBB YY7 31 YY7 OBC O4 O 0 1 N N N -22.319 -12.917 10.089 4.372 0.116 1.703 OBC YY7 32 YY7 CBD C21 C 0 1 N N N -23.067 -14.729 11.517 5.521 0.329 -0.314 CBD YY7 33 YY7 CBE C22 C 0 1 N N N -24.535 -14.669 11.101 6.643 0.722 0.283 CBE YY7 34 YY7 CBF C23 C 0 1 N N N -25.549 -15.600 11.747 7.862 1.043 -0.542 CBF YY7 35 YY7 NBG N7 N 0 1 N N N -26.347 -14.718 12.638 8.324 2.401 -0.226 NBG YY7 36 YY7 CBI C24 C 0 1 N N N -25.559 -13.808 13.514 8.808 2.483 1.159 CBI YY7 37 YY7 CBH C25 C 0 1 N N N -27.283 -15.522 13.456 9.359 2.839 -1.172 CBH YY7 38 YY7 H1 H1 H 0 1 N N N -8.710 -14.426 10.951 -3.565 5.570 1.665 H1 YY7 39 YY7 H2 H2 H 0 1 N N N -9.582 -14.277 9.388 -5.162 4.844 1.965 H2 YY7 40 YY7 H3 H3 H 0 1 N N N -9.102 -12.801 10.293 -4.157 5.379 3.333 H3 YY7 41 YY7 H4 H4 H 0 1 N N N -10.551 -12.612 8.692 -4.372 4.480 0.068 H4 YY7 42 YY7 H5 H5 H 0 1 N N N -11.562 -10.712 5.717 -5.728 4.609 -1.519 H5 YY7 43 YY7 H6 H6 H 0 1 N N N -10.488 -11.132 7.094 -4.135 5.340 -1.824 H6 YY7 44 YY7 H7 H7 H 0 1 N N N -11.450 -12.414 6.282 -5.210 4.949 -3.187 H7 YY7 45 YY7 H8 H8 H 0 1 N N N -14.510 -11.957 13.143 -3.509 -1.406 1.212 H8 YY7 46 YY7 H9 H9 H 0 1 N N N -14.601 -10.480 12.124 -3.790 -1.521 -0.524 H9 YY7 47 YY7 H10 H10 H 0 1 N N N -15.742 -9.274 13.779 -4.024 -4.042 0.575 H10 YY7 48 YY7 H11 H11 H 0 1 N N N -19.975 -10.379 15.490 0.703 -6.326 -0.040 H11 YY7 49 YY7 H12 H12 H 0 1 N N N -22.061 -11.054 14.690 -1.727 -7.703 -0.461 H12 YY7 50 YY7 H13 H13 H 0 1 N N N -21.283 -11.423 13.113 -0.261 -8.417 0.252 H13 YY7 51 YY7 H14 H14 H 0 1 N N N -20.837 -12.364 14.576 -1.444 -7.588 1.293 H14 YY7 52 YY7 H15 H15 H 0 1 N N N -18.059 -14.712 10.710 1.575 -2.688 -0.338 H15 YY7 53 YY7 H16 H16 H 0 1 N N N -19.483 -13.095 9.834 1.342 0.171 0.750 H16 YY7 54 YY7 H17 H17 H 0 1 N N N -19.580 -12.187 11.380 2.138 -1.242 1.508 H17 YY7 55 YY7 H18 H18 H 0 1 N N N -18.409 -15.694 12.800 1.526 -1.789 -2.574 H18 YY7 56 YY7 H19 H19 H 0 1 N N N -18.885 -14.141 13.568 0.896 -0.207 -2.014 H19 YY7 57 YY7 H20 H20 H 0 1 N N N -21.007 -14.932 13.225 3.712 -1.280 -1.947 H20 YY7 58 YY7 H21 H21 H 0 1 N N N -20.490 -16.034 11.904 3.151 0.410 -2.066 H21 YY7 59 YY7 H22 H22 H 0 1 N N N -22.759 -15.458 12.252 5.484 0.240 -1.389 H22 YY7 60 YY7 H23 H23 H 0 1 N N N -24.854 -13.964 10.347 6.680 0.811 1.358 H23 YY7 61 YY7 H24 H24 H 0 1 N N N -26.191 -16.066 10.984 8.653 0.328 -0.315 H24 YY7 62 YY7 H25 H25 H 0 1 N N N -25.042 -16.384 12.328 7.611 0.982 -1.601 H25 YY7 63 YY7 H27 H27 H 0 1 N N N -26.244 -13.204 14.127 9.638 1.791 1.295 H27 YY7 64 YY7 H28 H28 H 0 1 N N N -24.908 -14.404 14.170 9.143 3.499 1.367 H28 YY7 65 YY7 H29 H29 H 0 1 N N N -24.942 -13.143 12.891 8.000 2.221 1.842 H29 YY7 66 YY7 H30 H30 H 0 1 N N N -27.865 -14.856 14.109 8.953 2.835 -2.183 H30 YY7 67 YY7 H31 H31 H 0 1 N N N -27.966 -16.075 12.794 9.684 3.847 -0.915 H31 YY7 68 YY7 H32 H32 H 0 1 N N N -26.713 -16.233 14.072 10.210 2.159 -1.120 H32 YY7 69 # 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 YY7 CAJ OAH SING N N 1 YY7 OAH CAE SING N N 2 YY7 CAE CAF DOUB Y N 3 YY7 CAE CAD SING Y N 4 YY7 CLK CAD SING N N 5 YY7 CAF CAA SING Y N 6 YY7 CAD CAC DOUB Y N 7 YY7 OBC CBB DOUB N N 8 YY7 CAI OAG SING N N 9 YY7 OBL CAP DOUB N N 10 YY7 CAA OAG SING N N 11 YY7 CAA CAB DOUB Y N 12 YY7 CAC CAB SING Y N 13 YY7 CAC NAK SING N N 14 YY7 CBB NAZ SING N N 15 YY7 CBB CBD SING N N 16 YY7 CBA NAZ SING N N 17 YY7 CBA CAW SING N N 18 YY7 CBE CBD DOUB N E 19 YY7 CBE CBF SING N N 20 YY7 CAB CLJ SING N N 21 YY7 NAK CAP SING N N 22 YY7 NAK CAL SING N N 23 YY7 CAP NAO SING N N 24 YY7 NAZ CAY SING N N 25 YY7 CAW NAO SING N N 26 YY7 CAW CAX SING N N 27 YY7 CBF NBG SING N N 28 YY7 NAO C4 SING N N 29 YY7 CAY CAX SING N N 30 YY7 CAL C5 SING N N 31 YY7 NBG CBH SING N N 32 YY7 NBG CBI SING N N 33 YY7 C4 C5 DOUB Y N 34 YY7 C4 N3 SING Y N 35 YY7 C5 C6 SING Y N 36 YY7 N3 C2 DOUB Y N 37 YY7 C6 N1 DOUB Y N 38 YY7 C2 N1 SING Y N 39 YY7 C2 NAU SING N N 40 YY7 CAV NAU SING N N 41 YY7 CAI H1 SING N N 42 YY7 CAI H2 SING N N 43 YY7 CAI H3 SING N N 44 YY7 CAF H4 SING N N 45 YY7 CAJ H5 SING N N 46 YY7 CAJ H6 SING N N 47 YY7 CAJ H7 SING N N 48 YY7 CAL H8 SING N N 49 YY7 CAL H9 SING N N 50 YY7 C6 H10 SING N N 51 YY7 NAU H11 SING N N 52 YY7 CAV H12 SING N N 53 YY7 CAV H13 SING N N 54 YY7 CAV H14 SING N N 55 YY7 CAW H15 SING N N 56 YY7 CBA H16 SING N N 57 YY7 CBA H17 SING N N 58 YY7 CAX H18 SING N N 59 YY7 CAX H19 SING N N 60 YY7 CAY H20 SING N N 61 YY7 CAY H21 SING N N 62 YY7 CBD H22 SING N N 63 YY7 CBE H23 SING N N 64 YY7 CBF H24 SING N N 65 YY7 CBF H25 SING N N 66 YY7 CBI H27 SING N N 67 YY7 CBI H28 SING N N 68 YY7 CBI H29 SING N N 69 YY7 CBH H30 SING N N 70 YY7 CBH H31 SING N N 71 YY7 CBH H32 SING N N 72 # 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 YY7 SMILES ACDLabs 12.01 "COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O" YY7 InChI InChI 1.03 "InChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)/b7-6+/t16-/m0/s1" YY7 InChIKey InChI 1.03 QMKPEUWZSPDYPV-MOEXGYKKSA-N YY7 SMILES_CANONICAL CACTVS 3.385 "CNc1ncc2CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl" YY7 SMILES CACTVS 3.385 "CNc1ncc2CN(C(=O)N([CH]3CCN(C3)C(=O)C=CCN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl" YY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C" YY7 SMILES "OpenEye OEToolkits" 2.0.6 "CNc1ncc2c(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 YY7 "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-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" YY7 "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-(methylamino)-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 YY7 "Create component" 2017-02-03 RCSB YY7 "Initial release" 2019-01-16 RCSB #