data_0U6 # _chem_comp.id 0U6 _chem_comp.name "(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-13 _chem_comp.pdbx_modified_date 2013-01-04 _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 526.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0U6 _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 4FGH _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 0U6 N01 N01 N 0 1 N N N -3.323 28.604 -2.847 -1.745 2.502 0.011 N01 0U6 1 0U6 C02 C02 C 0 1 Y N N -4.468 28.625 -3.700 -3.082 2.461 -0.348 C02 0U6 2 0U6 C03 C03 C 0 1 Y N N -4.677 29.645 -4.647 -3.989 1.692 0.384 C03 0U6 3 0U6 C04 C04 C 0 1 N N N -3.647 30.755 -4.747 -3.534 0.893 1.578 C04 0U6 4 0U6 C05 C05 C 0 1 Y N N -4.058 31.950 -5.561 -3.004 -0.440 1.118 C05 0U6 5 0U6 C06 C06 C 0 1 Y N N -3.315 32.256 -6.660 -3.864 -1.519 0.996 C06 0U6 6 0U6 C07 C07 C 0 1 Y N N -3.659 33.362 -7.454 -3.389 -2.750 0.574 C07 0U6 7 0U6 O08 O08 O 0 1 N N N -2.911 33.692 -8.613 -4.241 -3.804 0.457 O08 0U6 8 0U6 C09 C09 C 0 1 N N N -1.669 33.052 -8.884 -5.612 -3.569 0.786 C09 0U6 9 0U6 C10 C10 C 0 1 Y N N -4.779 34.149 -7.093 -2.042 -2.909 0.270 C10 0U6 10 0U6 O11 O11 O 0 1 N N N -5.147 35.277 -7.901 -1.573 -4.114 -0.144 O11 0U6 11 0U6 C12 C12 C 0 1 N N N -6.270 35.195 -8.719 -1.584 -4.366 -1.551 C12 0U6 12 0U6 C13 C13 C 0 1 Y N N -5.529 33.848 -5.985 -1.170 -1.817 0.393 C13 0U6 13 0U6 C14 C14 C 0 1 N N N -6.778 34.790 -5.658 0.256 -1.972 0.075 C14 0U6 14 0U6 C15 C15 C 0 1 N N N -7.129 35.147 -4.388 1.093 -0.918 0.194 C15 0U6 15 0U6 C16 C16 C 0 1 N N N -8.394 35.997 -4.212 2.511 -1.072 -0.122 C16 0U6 16 0U6 N17 N17 N 0 1 N N N -9.241 35.861 -3.064 3.346 -0.020 -0.003 N17 0U6 17 0U6 N18 N18 N 0 1 N N N -8.959 34.984 -2.054 2.861 1.222 0.431 N18 0U6 18 0U6 C19 C19 C 0 1 N N N -8.948 35.560 -0.737 3.627 2.012 1.124 C19 0U6 19 0U6 C20 C20 C 0 1 N N S -10.419 36.689 -2.961 4.773 -0.168 -0.320 C20 0U6 20 0U6 C21 C21 C 0 1 N N N -11.666 35.857 -3.285 5.063 0.464 -1.657 C21 0U6 21 0U6 C22 C22 C 0 1 N N N -12.906 36.510 -3.995 5.546 -0.263 -2.634 C22 0U6 22 0U6 C23 C23 C 0 1 N N N -12.813 37.168 -5.304 5.718 0.336 -4.005 C23 0U6 23 0U6 C24 C24 C 0 1 Y N N -10.552 37.314 -1.613 5.575 0.526 0.753 C24 0U6 24 0U6 C25 C25 C 0 1 Y N N -9.844 36.776 -0.542 5.003 1.592 1.446 C25 0U6 25 0U6 C26 C26 C 0 1 Y N N -9.963 37.399 0.795 5.735 2.244 2.438 C26 0U6 26 0U6 C27 C27 C 0 1 Y N N -10.768 38.500 0.979 7.021 1.829 2.720 C27 0U6 27 0U6 C28 C28 C 0 1 Y N N -11.493 39.051 -0.123 7.582 0.772 2.025 C28 0U6 28 0U6 C29 C29 C 0 1 Y N N -11.382 38.457 -1.423 6.856 0.122 1.051 C29 0U6 29 0U6 O30 O30 O 0 1 N N N -8.675 36.779 -5.070 2.939 -2.149 -0.495 O30 0U6 30 0U6 C31 C31 C 0 1 Y N N -5.196 32.754 -5.188 -1.667 -0.579 0.816 C31 0U6 31 0U6 C32 C32 C 0 1 Y N N -5.904 29.510 -5.469 -5.312 1.680 -0.011 C32 0U6 32 0U6 N33 N33 N 0 1 Y N N -6.742 28.471 -5.260 -5.681 2.394 -1.065 N33 0U6 33 0U6 C34 C34 C 0 1 Y N N -6.492 27.547 -4.345 -4.798 3.115 -1.741 C34 0U6 34 0U6 N35 N35 N 0 1 N N N -7.421 26.480 -4.179 -5.222 3.846 -2.837 N35 0U6 35 0U6 N36 N36 N 0 1 Y N N -5.357 27.606 -3.557 -3.521 3.157 -1.392 N36 0U6 36 0U6 C37 C37 C 0 1 N N N -14.187 36.185 -3.350 5.931 -1.699 -2.385 C37 0U6 37 0U6 C38 C38 C 0 1 N N N -6.377 30.460 -6.536 -6.327 0.865 0.749 C38 0U6 38 0U6 C39 C39 C 0 1 N N N -7.867 30.980 -6.329 -7.056 1.762 1.750 C39 0U6 39 0U6 HN01 HN01 H 0 0 N N N -3.364 27.801 -2.253 -1.121 3.042 -0.500 HN01 0U6 40 0U6 HN0A HN0A H 0 0 N N N -2.493 28.564 -3.404 -1.432 1.995 0.776 HN0A 0U6 41 0U6 H04 H04 H 0 1 N N N -3.422 31.101 -3.727 -2.746 1.436 2.100 H04 0U6 42 0U6 H04A H04A H 0 0 N N N -2.738 30.333 -5.200 -4.376 0.736 2.252 H04A 0U6 43 0U6 H06 H06 H 0 1 N N N -2.461 31.648 -6.921 -4.912 -1.399 1.231 H06 0U6 44 0U6 H09 H09 H 0 1 N N N -1.251 33.445 -9.822 -6.181 -4.489 0.650 H09 0U6 45 0U6 H09A H09A H 0 0 N N N -0.968 33.248 -8.059 -5.687 -3.246 1.824 H09A 0U6 46 0U6 H09B H09B H 0 0 N N N -1.828 31.968 -8.979 -6.014 -2.794 0.134 H09B 0U6 47 0U6 H12 H12 H 0 1 N N N -6.399 36.143 -9.261 -2.606 -4.306 -1.923 H12 0U6 48 0U6 H12A H12A H 0 0 N N N -6.139 34.375 -9.441 -0.968 -3.622 -2.057 H12A 0U6 49 0U6 H12B H12B H 0 0 N N N -7.160 35.001 -8.102 -1.184 -5.361 -1.745 H12B 0U6 50 0U6 H14 H14 H 0 1 N N N -7.372 35.161 -6.480 0.636 -2.928 -0.255 H14 0U6 51 0U6 H15 H15 H 0 1 N N N -6.537 34.842 -3.538 0.713 0.038 0.525 H15 0U6 52 0U6 H20 H20 H 0 1 N N N -10.352 37.494 -3.707 5.035 -1.225 -0.346 H20 0U6 53 0U6 H26 H26 H 0 1 N N N -9.416 36.988 1.630 5.299 3.069 2.981 H26 0U6 54 0U6 H27 H27 H 0 1 N N N -10.852 38.949 1.958 7.592 2.331 3.487 H27 0U6 55 0U6 H28 H28 H 0 1 N N N -12.124 39.915 0.024 8.588 0.453 2.253 H28 0U6 56 0U6 H29 H29 H 0 1 N N N -11.926 38.875 -2.257 7.301 -0.704 0.515 H29 0U6 57 0U6 H31 H31 H 0 1 N N N -5.777 32.514 -4.310 -1.002 0.267 0.909 H31 0U6 58 0U6 HN35 HN35 H 0 0 N N N -8.178 26.593 -4.822 -6.156 3.827 -3.101 HN35 0U6 59 0U6 HN3A HN3A H 0 0 N N N -6.962 25.609 -4.354 -4.587 4.378 -3.341 HN3A 0U6 60 0U6 H37 H37 H 0 1 N N N -15.008 36.673 -3.897 5.049 -2.333 -2.481 H37 0U6 61 0U6 H37A H37A H 0 0 N N N -14.337 35.095 -3.360 6.680 -2.006 -3.115 H37A 0U6 62 0U6 H37B H37B H 0 0 N N N -14.175 36.544 -2.310 6.340 -1.797 -1.380 H37B 0U6 63 0U6 H38 H38 H 0 1 N N N -5.705 31.331 -6.545 -7.047 0.439 0.050 H38 0U6 64 0U6 H38A H38A H 0 0 N N N -6.323 29.945 -7.506 -5.820 0.061 1.283 H38A 0U6 65 0U6 H39 H39 H 0 1 N N N -8.134 31.666 -7.147 -6.327 2.256 2.393 H39 0U6 66 0U6 H39A H39A H 0 0 N N N -8.557 30.124 -6.329 -7.633 2.514 1.212 H39A 0U6 67 0U6 H39B H39B H 0 0 N N N -7.940 31.510 -5.368 -7.727 1.157 2.360 H39B 0U6 68 0U6 H21 H21 H 0 1 N N N -11.692 34.810 -3.022 4.871 1.515 -1.810 H21 0U6 69 0U6 H23 H23 H 0 1 N N N -13.804 37.547 -5.596 5.389 1.375 -3.992 H23 0U6 70 0U6 H23A H23A H 0 0 N N N -12.103 38.006 -5.243 6.769 0.291 -4.292 H23A 0U6 71 0U6 H33 H33 H 0 1 N N N -12.462 36.444 -6.054 5.121 -0.225 -4.725 H33 0U6 72 0U6 H19 H19 H 0 1 N N N -8.344 35.157 0.062 3.258 2.969 1.461 H19 0U6 73 # 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 0U6 N01 HN01 SING N N 1 0U6 N01 HN0A SING N N 2 0U6 C02 N01 SING N N 3 0U6 C02 N36 SING Y N 4 0U6 C03 C02 DOUB Y N 5 0U6 C04 C03 SING N N 6 0U6 C04 H04 SING N N 7 0U6 C04 H04A SING N N 8 0U6 C05 C04 SING N N 9 0U6 C05 C31 SING Y N 10 0U6 C06 C05 DOUB Y N 11 0U6 C06 H06 SING N N 12 0U6 C07 C06 SING Y N 13 0U6 C07 C10 DOUB Y N 14 0U6 O08 C07 SING N N 15 0U6 C09 O08 SING N N 16 0U6 C09 H09 SING N N 17 0U6 C09 H09A SING N N 18 0U6 C09 H09B SING N N 19 0U6 C10 C13 SING Y N 20 0U6 O11 C10 SING N N 21 0U6 C12 O11 SING N N 22 0U6 C12 H12 SING N N 23 0U6 C12 H12A SING N N 24 0U6 C12 H12B SING N N 25 0U6 C13 C14 SING N N 26 0U6 C13 C31 DOUB Y N 27 0U6 C14 C15 DOUB N E 28 0U6 C14 H14 SING N N 29 0U6 C15 C16 SING N N 30 0U6 C15 H15 SING N N 31 0U6 C16 N17 SING N N 32 0U6 N17 C20 SING N N 33 0U6 N17 N18 SING N N 34 0U6 N18 C19 DOUB N N 35 0U6 C19 C25 SING N N 36 0U6 C20 C24 SING N N 37 0U6 C20 H20 SING N N 38 0U6 C21 C20 SING N N 39 0U6 C22 C21 DOUB N N 40 0U6 C22 C37 SING N N 41 0U6 C23 C22 SING N N 42 0U6 C24 C29 DOUB Y N 43 0U6 C24 C25 SING Y N 44 0U6 C25 C26 DOUB Y N 45 0U6 C26 C27 SING Y N 46 0U6 C26 H26 SING N N 47 0U6 C27 H27 SING N N 48 0U6 C28 C27 DOUB Y N 49 0U6 C28 H28 SING N N 50 0U6 C29 C28 SING Y N 51 0U6 C29 H29 SING N N 52 0U6 O30 C16 DOUB N N 53 0U6 C31 H31 SING N N 54 0U6 C32 C03 SING Y N 55 0U6 C32 N33 DOUB Y N 56 0U6 N33 C34 SING Y N 57 0U6 C34 N35 SING N N 58 0U6 C34 N36 DOUB Y N 59 0U6 N35 HN35 SING N N 60 0U6 N35 HN3A SING N N 61 0U6 C37 H37 SING N N 62 0U6 C37 H37A SING N N 63 0U6 C37 H37B SING N N 64 0U6 C38 C32 SING N N 65 0U6 C38 C39 SING N N 66 0U6 C38 H38 SING N N 67 0U6 C38 H38A SING N N 68 0U6 C39 H39 SING N N 69 0U6 C39 H39A SING N N 70 0U6 C39 H39B SING N N 71 0U6 C21 H21 SING N N 72 0U6 C23 H23 SING N N 73 0U6 C23 H23A SING N N 74 0U6 C23 H33 SING N N 75 0U6 C19 H19 SING N N 76 # 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 0U6 SMILES ACDLabs 12.01 "O=C(\C=C\c1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CC)N4N=Cc3ccccc3C4\C=C(/C)C" 0U6 InChI InChI 1.03 "InChI=1S/C30H34N6O3/c1-6-24-23(29(31)35-30(32)34-24)15-19-14-20(28(39-5)26(16-19)38-4)11-12-27(37)36-25(13-18(2)3)22-10-8-7-9-21(22)17-33-36/h7-14,16-17,25H,6,15H2,1-5H3,(H4,31,32,34,35)/b12-11+/t25-/m0/s1" 0U6 InChIKey InChI 1.03 CWIYQEZJRSEBAE-CJZRDCOESA-N 0U6 SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2" 0U6 SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c2" 0U6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3[C@H](c4ccccc4C=N3)C=C(C)C" 0U6 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=CC(=O)N3C(c4ccccc4C=N3)C=C(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 0U6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one" 0U6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-3-[5-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-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 0U6 "Create component" 2012-06-13 RCSB 0U6 "Modify formula" 2012-07-17 RCSB 0U6 "Initial release" 2013-01-04 RCSB #