data_YY6 # _chem_comp.id YY6 _chem_comp.name "7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 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 632.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YY6 _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 5UOM _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 YY6 CAV C1 C 0 1 N N N -11.224 13.683 6.963 -3.299 6.255 -2.549 CAV YY6 1 YY6 OAT O1 O 0 1 N N N -12.487 13.325 7.553 -2.428 5.122 -2.541 OAT YY6 2 YY6 CAP C2 C 0 1 Y N N -12.419 12.666 8.756 -1.919 4.743 -1.339 CAP YY6 3 YY6 CAQ C3 C 0 1 Y N N -13.618 12.641 9.446 -1.062 3.655 -1.262 CAQ YY6 4 YY6 CLR CL1 CL 0 0 N N N -14.999 13.358 8.789 -0.641 2.777 -2.699 CLR YY6 5 YY6 CAO C4 C 0 1 Y N N -11.279 12.039 9.301 -2.251 5.448 -0.192 CAO YY6 6 YY6 CAN C5 C 0 1 Y N N -11.371 11.404 10.556 -1.731 5.063 1.034 CAN YY6 7 YY6 OAU O2 O 0 1 N N N -10.349 10.756 11.210 -2.057 5.754 2.158 OAU YY6 8 YY6 CAW C6 C 0 1 N N N -9.103 10.616 10.497 -2.941 6.867 2.001 CAW YY6 9 YY6 CAM C7 C 0 1 Y N N -12.580 11.397 11.241 -0.878 3.972 1.115 CAM YY6 10 YY6 CLS CL2 CL 0 0 N N N -12.662 10.618 12.778 -0.228 3.489 2.651 CLS YY6 11 YY6 CAL C8 C 0 1 Y N N -13.702 12.009 10.676 -0.541 3.268 -0.034 CAL YY6 12 YY6 NAI N1 N 0 1 N N N -14.965 12.088 11.353 0.324 2.169 0.046 NAI YY6 13 YY6 CAH C9 C 0 1 N N N -15.902 11.139 11.298 -0.164 0.931 0.243 CAH YY6 14 YY6 OAK O3 O 0 1 N N N -15.703 10.180 10.560 -1.367 0.793 0.350 OAK YY6 15 YY6 CAJ C10 C 0 1 N N N -14.975 13.109 12.400 1.780 2.353 -0.091 CAJ YY6 16 YY6 C5 C11 C 0 1 Y N N -16.208 13.228 13.008 2.630 1.110 0.008 C5 YY6 17 YY6 C6 C12 C 0 1 Y N N -16.418 14.344 13.801 3.999 1.149 -0.102 C6 YY6 18 YY6 N1 N2 N 0 1 Y N N -17.631 14.516 14.423 4.677 0.011 -0.003 N1 YY6 19 YY6 C2 C13 C 0 1 Y N N -18.590 13.603 14.246 4.049 -1.138 0.198 C2 YY6 20 YY6 NBC N3 N 0 1 N N N -19.841 13.810 14.930 4.795 -2.300 0.296 NBC YY6 21 YY6 CBD C14 C 0 1 N N N -20.880 12.781 14.811 6.254 -2.247 0.176 CBD YY6 22 YY6 CBE C15 C 0 1 N N N -21.717 13.183 13.725 6.646 -2.293 -1.302 CBE YY6 23 YY6 CBF C16 C 0 1 N N N -22.699 12.041 13.483 8.170 -2.238 -1.427 CBF YY6 24 YY6 CBG C17 C 0 1 N N N -23.736 12.084 14.636 8.785 -3.434 -0.698 CBG YY6 25 YY6 CBH C18 C 0 1 N N N -23.065 12.075 16.026 8.393 -3.388 0.780 CBH YY6 26 YY6 CBI C19 C 0 1 N N N -21.745 12.863 16.100 6.869 -3.444 0.905 CBI YY6 27 YY6 N3 N4 N 0 1 Y N N -18.372 12.518 13.482 2.731 -1.210 0.310 N3 YY6 28 YY6 C4 C20 C 0 1 Y N N -17.218 12.292 12.833 1.990 -0.112 0.220 C4 YY6 29 YY6 NAG N5 N 0 1 N N N -17.003 11.159 12.083 0.611 -0.158 0.327 NAG YY6 30 YY6 CAX C21 C 0 1 N N S -18.145 10.420 11.482 -0.030 -1.458 0.544 CAX YY6 31 YY6 CBB C22 C 0 1 N N N -19.300 11.230 10.966 -1.151 -1.704 -0.496 CBB YY6 32 YY6 CAY C23 C 0 1 N N N -18.711 9.555 12.582 -0.830 -1.468 1.873 CAY YY6 33 YY6 CAZ C24 C 0 1 N N N -20.074 9.211 12.133 -1.916 -2.533 1.614 CAZ YY6 34 YY6 NBA N6 N 0 1 N N N -20.438 10.259 11.137 -2.069 -2.655 0.156 NBA YY6 35 YY6 CBJ C25 C 0 1 N N N -21.672 10.354 10.604 -2.908 -3.497 -0.478 CBJ YY6 36 YY6 OBK O4 O 0 1 N N N -21.992 11.240 9.810 -2.951 -3.513 -1.693 OBK YY6 37 YY6 CBL C26 C 0 1 N N N -22.669 9.248 11.051 -3.773 -4.398 0.300 CBL YY6 38 YY6 CBM C27 C 0 1 N N N -24.112 9.164 10.552 -4.602 -5.229 -0.326 CBM YY6 39 YY6 CBN C28 C 0 1 N N N -24.975 8.007 11.032 -5.488 -6.151 0.471 CBN YY6 40 YY6 NBO N7 N 0 1 N N N -26.214 8.589 11.587 -6.888 -5.949 0.075 NBO YY6 41 YY6 CBQ C29 C 0 1 N N N -26.037 9.001 12.993 -7.107 -6.369 -1.316 CBQ YY6 42 YY6 CBP C30 C 0 1 N N N -27.343 7.643 11.480 -7.800 -6.652 0.987 CBP YY6 43 YY6 H1 H1 H 0 1 N N N -11.398 14.202 6.009 -3.634 6.449 -3.568 H1 YY6 44 YY6 H2 H2 H 0 1 N N N -10.675 14.347 7.647 -4.162 6.054 -1.915 H2 YY6 45 YY6 H3 H3 H 0 1 N N N -10.633 12.773 6.782 -2.765 7.126 -2.169 H3 YY6 46 YY6 H4 H4 H 0 1 N N N -10.344 12.045 8.761 -2.914 6.298 -0.254 H4 YY6 47 YY6 H5 H5 H 0 1 N N N -8.376 10.084 11.128 -3.119 7.329 2.973 H5 YY6 48 YY6 H6 H6 H 0 1 N N N -9.272 10.045 9.572 -2.490 7.597 1.329 H6 YY6 49 YY6 H7 H7 H 0 1 N N N -8.710 11.612 10.246 -3.887 6.523 1.584 H7 YY6 50 YY6 H8 H8 H 0 1 N N N -14.230 12.840 13.163 1.972 2.816 -1.059 H8 YY6 51 YY6 H9 H9 H 0 1 N N N -14.707 14.077 11.952 2.106 3.048 0.682 H9 YY6 52 YY6 H10 H10 H 0 1 N N N -15.633 15.075 13.930 4.513 2.085 -0.267 H10 YY6 53 YY6 H11 H11 H 0 1 N N N -19.633 13.909 15.903 4.351 -3.150 0.443 H11 YY6 54 YY6 H12 H12 H 0 1 N N N -20.459 11.773 14.680 6.621 -1.322 0.621 H12 YY6 55 YY6 H13 H13 H 0 1 N N N -21.111 13.359 12.824 6.279 -3.218 -1.747 H13 YY6 56 YY6 H14 H14 H 0 1 N N N -22.262 14.102 13.986 6.208 -1.441 -1.821 H14 YY6 57 YY6 H15 H15 H 0 1 N N N -23.204 12.176 12.515 8.450 -2.271 -2.480 H15 YY6 58 YY6 H16 H16 H 0 1 N N N -22.167 11.078 13.488 8.538 -1.313 -0.982 H16 YY6 59 YY6 H17 H17 H 0 1 N N N -24.336 13.001 14.538 8.418 -4.359 -1.143 H17 YY6 60 YY6 H18 H18 H 0 1 N N N -24.393 11.205 14.554 9.871 -3.395 -0.787 H18 YY6 61 YY6 H19 H19 H 0 1 N N N -23.768 12.513 16.750 8.831 -4.240 1.299 H19 YY6 62 YY6 H20 H20 H 0 1 N N N -22.858 11.030 16.301 8.760 -2.463 1.225 H20 YY6 63 YY6 H21 H21 H 0 1 N N N -21.153 12.467 16.938 6.589 -3.411 1.958 H21 YY6 64 YY6 H22 H22 H 0 1 N N N -21.984 13.920 16.288 6.501 -4.368 0.460 H22 YY6 65 YY6 H23 H23 H 0 1 N N N -17.772 9.772 10.675 0.706 -2.262 0.524 H23 YY6 66 YY6 H24 H24 H 0 1 N N N -19.160 11.505 9.910 -1.669 -0.772 -0.723 H24 YY6 67 YY6 H25 H25 H 0 1 N N N -19.453 12.140 11.564 -0.736 -2.140 -1.405 H25 YY6 68 YY6 H26 H26 H 0 1 N N N -18.105 8.646 12.710 -0.191 -1.764 2.705 H26 YY6 69 YY6 H27 H27 H 0 1 N N N -18.745 10.110 13.531 -1.278 -0.493 2.061 H27 YY6 70 YY6 H28 H28 H 0 1 N N N -20.774 9.226 12.981 -1.607 -3.489 2.036 H28 YY6 71 YY6 H29 H29 H 0 1 N N N -20.086 8.215 11.666 -2.859 -2.217 2.062 H29 YY6 72 YY6 H30 H30 H 0 1 N N N -22.325 8.500 11.750 -3.735 -4.384 1.380 H30 YY6 73 YY6 H31 H31 H 0 1 N N N -24.508 9.907 9.876 -4.640 -5.242 -1.405 H31 YY6 74 YY6 H32 H32 H 0 1 N N N -25.215 7.341 10.190 -5.202 -7.185 0.280 H32 YY6 75 YY6 H33 H33 H 0 1 N N N -24.444 7.438 11.810 -5.377 -5.934 1.534 H33 YY6 76 YY6 H35 H35 H 0 1 N N N -26.977 9.428 13.372 -6.864 -7.427 -1.418 H35 YY6 77 YY6 H36 H36 H 0 1 N N N -25.762 8.126 13.600 -8.151 -6.209 -1.584 H36 YY6 78 YY6 H37 H37 H 0 1 N N N -25.240 9.756 13.056 -6.468 -5.784 -1.977 H37 YY6 79 YY6 H38 H38 H 0 1 N N N -28.249 8.104 11.900 -7.666 -6.272 1.999 H38 YY6 80 YY6 H39 H39 H 0 1 N N N -27.515 7.395 10.422 -8.830 -6.485 0.670 H39 YY6 81 YY6 H40 H40 H 0 1 N N N -27.106 6.725 12.038 -7.582 -7.720 0.967 H40 YY6 82 # 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 YY6 CAV OAT SING N N 1 YY6 OAT CAP SING N N 2 YY6 CAP CAO DOUB Y N 3 YY6 CAP CAQ SING Y N 4 YY6 CLR CAQ SING N N 5 YY6 CAO CAN SING Y N 6 YY6 CAQ CAL DOUB Y N 7 YY6 OBK CBJ DOUB N N 8 YY6 CAW OAU SING N N 9 YY6 CBM CBN SING N N 10 YY6 CBM CBL DOUB N E 11 YY6 CAN OAU SING N N 12 YY6 CAN CAM DOUB Y N 13 YY6 OAK CAH DOUB N N 14 YY6 CBJ CBL SING N N 15 YY6 CBJ NBA SING N N 16 YY6 CAL CAM SING Y N 17 YY6 CAL NAI SING N N 18 YY6 CBB NBA SING N N 19 YY6 CBB CAX SING N N 20 YY6 CBN NBO SING N N 21 YY6 NBA CAZ SING N N 22 YY6 CAM CLS SING N N 23 YY6 CAH NAI SING N N 24 YY6 CAH NAG SING N N 25 YY6 NAI CAJ SING N N 26 YY6 CBP NBO SING N N 27 YY6 CAX NAG SING N N 28 YY6 CAX CAY SING N N 29 YY6 NBO CBQ SING N N 30 YY6 NAG C4 SING N N 31 YY6 CAZ CAY SING N N 32 YY6 CAJ C5 SING N N 33 YY6 C4 C5 DOUB Y N 34 YY6 C4 N3 SING Y N 35 YY6 C5 C6 SING Y N 36 YY6 N3 C2 DOUB Y N 37 YY6 CBF CBE SING N N 38 YY6 CBF CBG SING N N 39 YY6 CBE CBD SING N N 40 YY6 C6 N1 DOUB Y N 41 YY6 C2 N1 SING Y N 42 YY6 C2 NBC SING N N 43 YY6 CBG CBH SING N N 44 YY6 CBD NBC SING N N 45 YY6 CBD CBI SING N N 46 YY6 CBH CBI SING N N 47 YY6 CAV H1 SING N N 48 YY6 CAV H2 SING N N 49 YY6 CAV H3 SING N N 50 YY6 CAO H4 SING N N 51 YY6 CAW H5 SING N N 52 YY6 CAW H6 SING N N 53 YY6 CAW H7 SING N N 54 YY6 CAJ H8 SING N N 55 YY6 CAJ H9 SING N N 56 YY6 C6 H10 SING N N 57 YY6 NBC H11 SING N N 58 YY6 CBD H12 SING N N 59 YY6 CBE H13 SING N N 60 YY6 CBE H14 SING N N 61 YY6 CBF H15 SING N N 62 YY6 CBF H16 SING N N 63 YY6 CBG H17 SING N N 64 YY6 CBG H18 SING N N 65 YY6 CBH H19 SING N N 66 YY6 CBH H20 SING N N 67 YY6 CBI H21 SING N N 68 YY6 CBI H22 SING N N 69 YY6 CAX H23 SING N N 70 YY6 CBB H24 SING N N 71 YY6 CBB H25 SING N N 72 YY6 CAY H26 SING N N 73 YY6 CAY H27 SING N N 74 YY6 CAZ H28 SING N N 75 YY6 CAZ H29 SING N N 76 YY6 CBL H30 SING N N 77 YY6 CBM H31 SING N N 78 YY6 CBN H32 SING N N 79 YY6 CBN H33 SING N N 80 YY6 CBQ H35 SING N N 81 YY6 CBQ H36 SING N N 82 YY6 CBQ H37 SING N N 83 YY6 CBP H38 SING N N 84 YY6 CBP H39 SING N N 85 YY6 CBP H40 SING N N 86 # 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 YY6 SMILES ACDLabs 12.01 "COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O" YY6 InChI InChI 1.03 "InChI=1S/C30H39Cl2N7O4/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/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1" YY6 InChIKey InChI 1.03 DAHHYLCBKDFNAT-MAIVGLDJSA-N YY6 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" YY6 SMILES CACTVS 3.385 "COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl" YY6 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" YY6 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 YY6 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" YY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-7-(cyclohexylamino)-1-[(3~{S})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 YY6 "Create component" 2017-02-03 RCSB YY6 "Initial release" 2019-01-16 RCSB #