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 
# 
