data_OWM # _chem_comp.id OWM _chem_comp.name "(2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2020-06-12 _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 544.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWM _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 6PRB _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 OWM C02 C1 C 0 1 Y N N -4.500 28.738 -3.774 5.658 -2.405 0.321 C02 OWM 1 OWM C03 C2 C 0 1 Y N N -4.678 29.789 -4.716 4.478 -2.075 0.991 C03 OWM 2 OWM C04 C3 C 0 1 Y N N -5.804 29.705 -5.561 3.381 -2.899 0.837 C04 OWM 3 OWM C06 C4 C 0 1 Y N N -6.467 27.754 -4.480 4.611 -4.261 -0.559 C06 OWM 4 OWM C09 C5 C 0 1 N N N -3.622 30.914 -4.766 4.404 -0.847 1.862 C09 OWM 5 OWM C10 C6 C 0 1 Y N N -4.107 32.120 -5.592 4.078 0.353 1.011 C10 OWM 6 OWM C11 C7 C 0 1 Y N N -3.358 32.501 -6.708 5.103 1.093 0.443 C11 OWM 7 OWM C12 C8 C 0 1 Y N N -3.775 33.596 -7.478 4.817 2.196 -0.345 C12 OWM 8 OWM C14 C9 C 0 1 N N N -1.847 33.500 -8.986 7.162 2.480 -0.624 C14 OWM 9 OWM C15 C10 C 0 1 Y N N -4.925 34.296 -7.111 3.496 2.566 -0.571 C15 OWM 10 OWM C16 C11 C 0 1 Y N N -5.670 33.905 -5.984 2.458 1.817 0.003 C16 OWM 11 OWM C17 C12 C 0 1 N N N -6.945 34.622 -5.543 1.058 2.197 -0.229 C17 OWM 12 OWM C18 C13 C 0 1 N N N -7.017 35.999 -5.555 0.061 1.473 0.326 C18 OWM 13 OWM C19 C14 C 0 1 N N N -8.358 36.593 -5.080 -1.332 1.851 0.095 C19 OWM 14 OWM C22 C15 C 0 1 N N N -7.372 40.170 -5.334 -2.844 -1.002 1.469 C22 OWM 15 OWM C23 C16 C 0 1 Y N N -8.405 40.709 -4.387 -4.071 -0.969 0.654 C23 OWM 16 OWM C24 C17 C 0 1 Y N N -9.545 40.010 -4.131 -4.516 0.249 0.130 C24 OWM 17 OWM C25 C18 C 0 1 N N R -9.817 38.610 -4.768 -3.729 1.503 0.422 C25 OWM 18 OWM C29 C19 C 0 1 Y N N -10.529 40.535 -3.217 -5.658 0.297 -0.637 C29 OWM 19 OWM C30 C20 C 0 1 Y N N -10.312 41.788 -2.614 -6.373 -0.866 -0.889 C30 OWM 20 OWM C32 C21 C 0 1 N N N -12.245 41.251 -1.277 -7.891 0.463 -2.148 C32 OWM 21 OWM C33 C22 C 0 1 Y N N -9.129 42.520 -2.888 -5.938 -2.083 -0.369 C33 OWM 22 OWM C35 C23 C 0 1 N N N -9.681 44.825 -2.872 -6.140 -4.432 -0.055 C35 OWM 23 OWM C36 C24 C 0 1 Y N N -8.164 42.004 -3.767 -4.791 -2.138 0.401 C36 OWM 24 OWM C38 C25 C 0 1 Y N N -5.262 32.815 -5.209 2.764 0.706 0.797 C38 OWM 25 OWM C40 C26 C 0 1 N N N -6.280 35.111 -8.923 3.044 3.417 -2.744 C40 OWM 26 OWM N01 N1 N 0 1 N N N -3.370 28.765 -2.902 6.785 -1.610 0.450 N01 OWM 27 OWM N05 N2 N 0 1 Y N N -6.665 28.659 -5.426 3.478 -3.971 0.065 N05 OWM 28 OWM N07 N3 N 0 1 N N N -7.395 26.686 -4.355 4.672 -5.389 -1.357 N07 OWM 29 OWM N08 N4 N 0 1 Y N N -5.416 27.772 -3.668 5.685 -3.496 -0.438 N08 OWM 30 OWM N20 N5 N 0 1 N N N -8.551 38.018 -5.230 -2.326 1.129 0.649 N20 OWM 31 OWM N21 N6 N 0 1 N N N -7.519 38.830 -5.786 -2.034 0.015 1.451 N21 OWM 32 OWM O13 O1 O 0 1 N N N -3.117 34.058 -8.641 5.829 2.917 -0.898 O13 OWM 33 OWM O31 O2 O 0 1 N N N -11.334 42.257 -1.722 -7.501 -0.817 -1.646 O31 OWM 34 OWM O34 O3 O 0 1 N N N -8.882 43.787 -2.299 -6.643 -3.219 -0.619 O34 OWM 35 OWM O37 O4 O 0 1 N N N -9.223 35.892 -4.586 -1.594 2.818 -0.596 O37 OWM 36 OWM O39 O5 O 0 1 N N N -5.283 35.379 -7.954 3.212 3.646 -1.343 O39 OWM 37 OWM C26 C27 C 0 1 N N N -10.724 39.015 -5.953 -4.292 2.185 1.670 C26 OWM 38 OWM C27 C28 C 0 1 N N N -11.212 38.084 -7.051 -3.623 3.482 2.128 C27 OWM 39 OWM C28 C29 C 0 1 N N N -12.215 38.874 -6.226 -5.009 3.523 1.480 C28 OWM 40 OWM H1 H1 H 0 1 N N N -5.982 30.464 -6.309 2.453 -2.673 1.342 H1 OWM 41 OWM H2 H2 H 0 1 N N N -2.702 30.518 -5.221 3.626 -0.982 2.613 H2 OWM 42 OWM H3 H3 H 0 1 N N N -3.409 31.248 -3.740 5.363 -0.693 2.355 H3 OWM 43 OWM H4 H4 H 0 1 N N N -2.465 31.956 -6.976 6.130 0.809 0.617 H4 OWM 44 OWM H5 H5 H 0 1 N N N -1.479 33.968 -9.911 7.338 2.505 0.451 H5 OWM 45 OWM H6 H6 H 0 1 N N N -1.131 33.686 -8.172 7.293 1.463 -0.991 H6 OWM 46 OWM H7 H7 H 0 1 N N N -1.953 32.416 -9.141 7.870 3.141 -1.123 H7 OWM 47 OWM H8 H8 H 0 1 N N N -7.798 34.045 -5.219 0.825 3.055 -0.842 H8 OWM 48 OWM H9 H9 H 0 1 N N N -6.192 36.618 -5.875 0.294 0.615 0.939 H9 OWM 49 OWM H10 H10 H 0 1 N N N -6.544 40.781 -5.661 -2.620 -1.863 2.081 H10 OWM 50 OWM H11 H11 H 0 1 N N N -10.352 37.955 -4.064 -3.793 2.182 -0.428 H11 OWM 51 OWM H12 H12 H 0 1 N N N -11.424 39.972 -2.997 -5.999 1.239 -1.041 H12 OWM 52 OWM H13 H13 H 0 1 N N N -12.988 41.701 -0.602 -8.068 1.142 -1.313 H13 OWM 53 OWM H14 H14 H 0 1 N N N -12.758 40.811 -2.145 -7.097 0.863 -2.779 H14 OWM 54 OWM H15 H15 H 0 1 N N N -11.691 40.466 -0.742 -8.804 0.361 -2.734 H15 OWM 55 OWM H16 H16 H 0 1 N N N -9.449 45.781 -2.380 -5.136 -4.621 -0.435 H16 OWM 56 OWM H17 H17 H 0 1 N N N -9.463 44.904 -3.947 -6.106 -4.341 1.031 H17 OWM 57 OWM H18 H18 H 0 1 N N N -10.746 44.588 -2.730 -6.794 -5.259 -0.330 H18 OWM 58 OWM H19 H19 H 0 1 N N N -7.261 42.557 -3.979 -4.452 -3.081 0.804 H19 OWM 59 OWM H20 H20 H 0 1 N N N -5.823 32.516 -4.336 1.970 0.122 1.239 H20 OWM 60 OWM H21 H21 H 0 1 N N N -6.472 36.019 -9.513 2.822 4.360 -3.242 H21 OWM 61 OWM H22 H22 H 0 1 N N N -5.936 34.307 -9.590 3.961 2.996 -3.155 H22 OWM 62 OWM H23 H23 H 0 1 N N N -7.206 34.798 -8.419 2.221 2.720 -2.902 H23 OWM 63 OWM H24 H24 H 0 1 N N N -3.416 27.990 -2.272 7.602 -1.848 -0.015 H24 OWM 64 OWM H25 H25 H 0 1 N N N -2.531 28.705 -3.442 6.757 -0.816 1.006 H25 OWM 65 OWM H26 H26 H 0 1 N N N -8.110 26.782 -5.048 5.495 -5.612 -1.820 H26 OWM 66 OWM H27 H27 H 0 1 N N N -6.920 25.815 -4.485 3.892 -5.958 -1.454 H27 OWM 67 OWM H28 H28 H 0 1 N N N -10.352 39.950 -6.396 -4.672 1.515 2.441 H28 OWM 68 OWM H29 H29 H 0 1 N N N -11.132 36.994 -6.924 -3.563 3.666 3.201 H29 OWM 69 OWM H30 H30 H 0 1 N N N -11.043 38.343 -8.107 -2.782 3.850 1.541 H30 OWM 70 OWM H31 H31 H 0 1 N N N -12.771 39.705 -6.684 -5.079 3.918 0.467 H31 OWM 71 OWM H32 H32 H 0 1 N N N -12.860 38.356 -5.501 -5.861 3.734 2.127 H32 OWM 72 # # 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 OWM C14 O13 SING N N 1 OWM C40 O39 SING N N 2 OWM O13 C12 SING N N 3 OWM O39 C15 SING N N 4 OWM C12 C15 DOUB Y N 5 OWM C12 C11 SING Y N 6 OWM C15 C16 SING Y N 7 OWM C27 C28 SING N N 8 OWM C27 C26 SING N N 9 OWM C11 C10 DOUB Y N 10 OWM C28 C26 SING N N 11 OWM C16 C17 SING N N 12 OWM C16 C38 DOUB Y N 13 OWM C26 C25 SING N N 14 OWM N21 C22 DOUB N N 15 OWM N21 N20 SING N N 16 OWM C10 C38 SING Y N 17 OWM C10 C09 SING N N 18 OWM C04 N05 DOUB Y N 19 OWM C04 C03 SING Y N 20 OWM C18 C17 DOUB N E 21 OWM C18 C19 SING N N 22 OWM N05 C06 SING Y N 23 OWM C22 C23 SING N N 24 OWM N20 C19 SING N N 25 OWM N20 C25 SING N N 26 OWM C19 O37 DOUB N N 27 OWM C25 C24 SING N N 28 OWM C09 C03 SING N N 29 OWM C03 C02 DOUB Y N 30 OWM C06 N07 SING N N 31 OWM C06 N08 DOUB Y N 32 OWM C23 C24 DOUB Y N 33 OWM C23 C36 SING Y N 34 OWM C24 C29 SING Y N 35 OWM C02 N08 SING Y N 36 OWM C02 N01 SING N N 37 OWM C36 C33 DOUB Y N 38 OWM C29 C30 DOUB Y N 39 OWM C33 C30 SING Y N 40 OWM C33 O34 SING N N 41 OWM C35 O34 SING N N 42 OWM C30 O31 SING N N 43 OWM O31 C32 SING N N 44 OWM C04 H1 SING N N 45 OWM C09 H2 SING N N 46 OWM C09 H3 SING N N 47 OWM C11 H4 SING N N 48 OWM C14 H5 SING N N 49 OWM C14 H6 SING N N 50 OWM C14 H7 SING N N 51 OWM C17 H8 SING N N 52 OWM C18 H9 SING N N 53 OWM C22 H10 SING N N 54 OWM C25 H11 SING N N 55 OWM C29 H12 SING N N 56 OWM C32 H13 SING N N 57 OWM C32 H14 SING N N 58 OWM C32 H15 SING N N 59 OWM C35 H16 SING N N 60 OWM C35 H17 SING N N 61 OWM C35 H18 SING N N 62 OWM C36 H19 SING N N 63 OWM C38 H20 SING N N 64 OWM C40 H21 SING N N 65 OWM C40 H22 SING N N 66 OWM C40 H23 SING N N 67 OWM N01 H24 SING N N 68 OWM N01 H25 SING N N 69 OWM N07 H26 SING N N 70 OWM N07 H27 SING N N 71 OWM C26 H28 SING N N 72 OWM C27 H29 SING N N 73 OWM C27 H30 SING N N 74 OWM C28 H31 SING N N 75 OWM C28 H32 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 OWM SMILES ACDLabs 12.01 "c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N" OWM InChI InChI 1.03 "InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m1/s1" OWM InChIKey InChI 1.03 WEOHMFQXNAIIAE-DIJOXEGBSA-N OWM SMILES_CANONICAL CACTVS 3.385 "COc1cc2C=NN([C@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC" OWM SMILES CACTVS 3.385 "COc1cc2C=NN([CH](C3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC" OWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N" OWM SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N" # # 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 OWM "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one" OWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{R})-1-cyclopropyl-6,7-dimethoxy-1~{H}-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 OWM "Create component" 2019-07-12 RCSB OWM "Initial release" 2020-06-17 RCSB ##