data_QDG # _chem_comp.id QDG _chem_comp.name "4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H37 Br Cl2 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-16 _chem_comp.pdbx_modified_date 2020-01-10 _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 784.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDG _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 6UOX _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 QDG C10 C1 C 0 1 N N N 100.264 111.953 106.493 7.716 1.609 -1.714 C10 QDG 1 QDG C13 C2 C 0 1 Y N N 97.867 113.276 108.797 6.494 3.197 1.276 C13 QDG 2 QDG C15 C3 C 0 1 Y N N 98.398 111.340 107.991 8.111 3.513 -0.122 C15 QDG 3 QDG C17 C4 C 0 1 N N S 103.645 113.117 106.756 6.086 -1.360 -1.426 C17 QDG 4 QDG C18 C5 C 0 1 N N N 104.614 113.624 105.712 4.563 -1.245 -1.522 C18 QDG 5 QDG C20 C6 C 0 1 Y N N 105.657 115.676 106.131 2.625 -1.495 -0.167 C20 QDG 6 QDG CL01 CL1 CL 0 0 N N N 100.602 112.024 110.198 8.214 -2.590 -0.083 CL01 QDG 7 QDG C02 C7 C 0 1 Y N N 101.795 110.953 109.415 9.245 -1.236 0.257 C02 QDG 8 QDG C03 C8 C 0 1 Y N N 102.206 111.030 108.070 9.002 -0.013 -0.343 C03 QDG 9 QDG C04 C9 C 0 1 Y N N 103.167 110.119 107.620 9.823 1.066 -0.072 C04 QDG 10 QDG C05 C10 C 0 1 Y N N 103.673 109.163 108.484 10.887 0.923 0.799 C05 QDG 11 QDG C06 C11 C 0 1 Y N N 103.244 109.076 109.790 11.131 -0.299 1.400 C06 QDG 12 QDG CL07 CL2 CL 0 0 N N N 103.887 107.829 110.885 12.467 -0.477 2.493 CL07 QDG 13 QDG C08 C12 C 0 1 Y N N 102.309 109.974 110.251 10.306 -1.377 1.133 C08 QDG 14 QDG C09 C13 C 0 1 N N R 101.684 112.157 107.047 7.843 0.143 -1.293 C09 QDG 15 QDG N11 N1 N 0 1 Y N N 99.207 112.233 107.460 7.428 2.431 -0.536 N11 QDG 16 QDG N12 N2 N 0 1 Y N N 98.866 113.442 107.954 6.386 2.244 0.387 N12 QDG 17 QDG N14 N3 N 0 1 Y N N 97.569 111.974 108.826 7.537 3.965 0.963 N14 QDG 18 QDG O16 O1 O 0 1 N N N 102.461 112.308 106.149 6.634 -0.278 -0.646 O16 QDG 19 QDG O19 O2 O 0 1 N N N 105.715 114.285 106.321 3.982 -1.552 -0.254 O19 QDG 20 QDG C21 C14 C 0 1 Y N N 104.886 116.457 106.990 1.996 -1.781 1.036 C21 QDG 21 QDG C22 C15 C 0 1 Y N N 104.780 117.814 106.806 0.619 -1.724 1.125 C22 QDG 22 QDG C23 C16 C 0 1 Y N N 105.462 118.406 105.768 -0.135 -1.381 0.011 C23 QDG 23 QDG C24 C17 C 0 1 Y N N 106.231 117.653 104.883 0.496 -1.095 -1.192 C24 QDG 24 QDG C25 C18 C 0 1 Y N N 106.331 116.272 105.067 1.873 -1.147 -1.278 C25 QDG 25 QDG N26 N4 N 0 1 N N N 105.290 119.833 105.624 -1.531 -1.324 0.100 N26 QDG 26 QDG C27 C19 C 0 1 N N N 105.679 120.711 106.708 -2.126 -0.943 -1.188 C27 QDG 27 QDG C28 C20 C 0 1 N N N 105.677 122.189 106.319 -3.651 -0.969 -1.070 C28 QDG 28 QDG N29 N5 N 0 1 N N N 104.646 122.618 105.370 -4.074 -0.048 -0.005 N29 QDG 29 QDG C30 C21 C 0 1 Y N N 104.721 123.932 104.775 -5.469 0.010 0.084 C30 QDG 30 QDG C31 C22 C 0 1 Y N N 105.666 124.196 103.780 -6.128 1.217 -0.109 C31 QDG 31 QDG BR32 BR1 BR 0 0 N N N 106.948 122.887 103.135 -5.141 2.785 -0.487 BR32 QDG 32 QDG C33 C23 C 0 1 Y N N 105.709 125.456 103.216 -7.506 1.272 -0.026 C33 QDG 33 QDG C34 C24 C 0 1 Y N N 103.822 124.910 105.191 -6.195 -1.141 0.361 C34 QDG 34 QDG C35 C25 C 0 1 Y N N 103.873 126.179 104.617 -7.571 -1.085 0.449 C35 QDG 35 QDG C36 C26 C 0 1 Y N N 104.820 126.435 103.627 -8.231 0.121 0.250 C36 QDG 36 QDG N37 N6 N 0 1 N N N 104.938 127.727 102.990 -9.631 0.177 0.334 N37 QDG 37 QDG C38 C27 C 0 1 N N N 103.896 128.474 102.340 -10.448 -0.863 0.595 C38 QDG 38 QDG N39 N7 N 0 1 N N N 104.486 129.721 101.839 -11.713 -0.394 0.589 N39 QDG 39 QDG C40 C28 C 0 1 N N S 103.877 130.697 101.166 -12.930 -1.176 0.821 C40 QDG 40 QDG C41 C29 C 0 1 N N N 102.612 131.089 101.773 -13.675 -0.612 2.033 C41 QDG 41 QDG C42 C30 C 0 1 N N N 104.731 131.884 101.017 -13.831 -1.097 -0.414 C42 QDG 42 QDG C43 C31 C 0 1 N N N 104.490 132.521 99.657 -13.135 -1.773 -1.597 C43 QDG 43 QDG N44 N8 N 0 1 N N N 105.875 129.684 102.174 -11.648 0.979 0.313 N44 QDG 44 QDG C45 C32 C 0 1 N N N 106.164 128.460 102.886 -10.403 1.302 0.171 C45 QDG 45 QDG O46 O3 O 0 1 N N N 102.763 128.133 102.255 -10.107 -2.015 0.799 O46 QDG 46 QDG C47 C33 C 0 1 N N N 104.003 121.597 104.553 -3.478 -0.429 1.283 C47 QDG 47 QDG C48 C34 C 0 1 N N N 103.963 120.220 105.184 -1.953 -0.403 1.165 C48 QDG 48 QDG C49 C35 C 0 1 N N N 103.051 113.964 107.386 6.739 -1.157 -2.816 C49 QDG 49 QDG O50 O4 O 0 1 N N N 101.761 113.439 107.732 8.056 -0.676 -2.455 O50 QDG 50 QDG H1 H1 H 0 1 N N N 100.130 112.621 105.630 8.651 1.938 -2.167 H1 QDG 51 QDG H2 H2 H 0 1 N N N 100.166 110.907 106.166 6.906 1.711 -2.435 H2 QDG 52 QDG H3 H3 H 0 1 N N N 97.377 114.054 109.363 5.840 3.341 2.123 H3 QDG 53 QDG H4 H4 H 0 1 N N N 98.403 110.279 107.787 8.979 3.938 -0.605 H4 QDG 54 QDG H5 H5 H 0 1 N N N 104.198 112.429 107.412 6.372 -2.323 -1.003 H5 QDG 55 QDG H6 H6 H 0 1 N N N 104.092 114.330 105.049 4.293 -0.229 -1.810 H6 QDG 56 QDG H7 H7 H 0 1 N N N 104.986 112.773 105.122 4.193 -1.946 -2.271 H7 QDG 57 QDG H8 H8 H 0 1 N N N 103.514 110.161 106.598 9.632 2.020 -0.540 H8 QDG 58 QDG H9 H9 H 0 1 N N N 104.420 108.470 108.126 11.528 1.766 1.010 H9 QDG 59 QDG H10 H10 H 0 1 N N N 101.972 109.915 111.275 10.494 -2.331 1.604 H10 QDG 60 QDG H11 H11 H 0 1 N N N 104.365 115.989 107.812 2.582 -2.048 1.902 H11 QDG 61 QDG H12 H12 H 0 1 N N N 104.169 118.409 107.468 0.129 -1.947 2.062 H12 QDG 62 QDG H13 H13 H 0 1 N N N 106.745 118.132 104.063 -0.090 -0.824 -2.058 H13 QDG 63 QDG H14 H14 H 0 1 N N N 106.924 115.673 104.392 2.365 -0.924 -2.214 H14 QDG 64 QDG H15 H15 H 0 1 N N N 104.976 120.569 107.542 -1.799 0.062 -1.457 H15 QDG 65 QDG H16 H16 H 0 1 N N N 106.694 120.437 107.033 -1.808 -1.647 -1.957 H16 QDG 66 QDG H17 H17 H 0 1 N N N 106.656 122.418 105.873 -4.095 -0.659 -2.016 H17 QDG 67 QDG H18 H18 H 0 1 N N N 105.547 122.776 107.240 -3.980 -1.980 -0.828 H18 QDG 68 QDG H19 H19 H 0 1 N N N 106.439 125.679 102.452 -8.019 2.210 -0.177 H19 QDG 69 QDG H20 H20 H 0 1 N N N 103.090 124.687 105.953 -5.683 -2.081 0.507 H20 QDG 70 QDG H21 H21 H 0 1 N N N 103.189 126.952 104.935 -8.136 -1.980 0.663 H21 QDG 71 QDG H22 H22 H 0 1 N N N 103.650 130.337 100.152 -12.664 -2.216 1.010 H22 QDG 72 QDG H23 H23 H 0 1 N N N 101.969 130.204 101.887 -14.581 -1.194 2.205 H23 QDG 73 QDG H24 H24 H 0 1 N N N 102.802 131.533 102.761 -13.034 -0.669 2.912 H24 QDG 74 QDG H25 H25 H 0 1 N N N 102.110 131.826 101.130 -13.942 0.428 1.844 H25 QDG 75 QDG H26 H26 H 0 1 N N N 105.787 131.588 101.100 -14.774 -1.604 -0.209 H26 QDG 76 QDG H27 H27 H 0 1 N N N 104.490 132.609 101.808 -14.025 -0.052 -0.655 H27 QDG 77 QDG H28 H28 H 0 1 N N N 105.130 133.409 99.549 -12.192 -1.266 -1.801 H28 QDG 78 QDG H29 H29 H 0 1 N N N 104.731 131.797 98.865 -12.941 -2.818 -1.355 H29 QDG 79 QDG H30 H30 H 0 1 N N N 103.434 132.818 99.573 -13.776 -1.716 -2.476 H30 QDG 80 QDG H31 H31 H 0 1 N N N 107.127 128.155 103.269 -10.032 2.293 -0.049 H31 QDG 81 QDG H32 H32 H 0 1 N N N 104.550 121.523 103.602 -3.796 0.275 2.053 H32 QDG 82 QDG H33 H33 H 0 1 N N N 102.968 121.915 104.357 -3.805 -1.433 1.552 H33 QDG 83 QDG H34 H34 H 0 1 N N N 103.283 120.236 106.049 -1.509 -0.713 2.111 H34 QDG 84 QDG H35 H35 H 0 1 N N N 103.598 119.492 104.445 -1.624 0.608 0.923 H35 QDG 85 QDG H36 H36 H 0 1 N N N 103.611 114.210 108.300 6.803 -2.100 -3.359 H36 QDG 86 QDG H37 H37 H 0 1 N N N 102.933 114.870 106.773 6.197 -0.410 -3.397 H37 QDG 87 # # 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 QDG C43 C42 SING N N 1 QDG C42 C40 SING N N 2 QDG C40 C41 SING N N 3 QDG C40 N39 SING N N 4 QDG N39 N44 SING N N 5 QDG N39 C38 SING N N 6 QDG N44 C45 DOUB N N 7 QDG O46 C38 DOUB N N 8 QDG C38 N37 SING N N 9 QDG C45 N37 SING N N 10 QDG N37 C36 SING N N 11 QDG BR32 C31 SING N N 12 QDG C33 C36 DOUB Y N 13 QDG C33 C31 SING Y N 14 QDG C36 C35 SING Y N 15 QDG C31 C30 DOUB Y N 16 QDG C47 C48 SING N N 17 QDG C47 N29 SING N N 18 QDG C35 C34 DOUB Y N 19 QDG C30 C34 SING Y N 20 QDG C30 N29 SING N N 21 QDG C24 C25 DOUB Y N 22 QDG C24 C23 SING Y N 23 QDG C25 C20 SING Y N 24 QDG C48 N26 SING N N 25 QDG N29 C28 SING N N 26 QDG N26 C23 SING N N 27 QDG N26 C27 SING N N 28 QDG C18 O19 SING N N 29 QDG C18 C17 SING N N 30 QDG C23 C22 DOUB Y N 31 QDG C20 O19 SING N N 32 QDG C20 C21 DOUB Y N 33 QDG O16 C17 SING N N 34 QDG O16 C09 SING N N 35 QDG C28 C27 SING N N 36 QDG C10 C09 SING N N 37 QDG C10 N11 SING N N 38 QDG C17 C49 SING N N 39 QDG C22 C21 SING Y N 40 QDG C09 O50 SING N N 41 QDG C09 C03 SING N N 42 QDG C49 O50 SING N N 43 QDG N11 N12 SING Y N 44 QDG N11 C15 SING Y N 45 QDG C04 C03 DOUB Y N 46 QDG C04 C05 SING Y N 47 QDG N12 C13 DOUB Y N 48 QDG C15 N14 DOUB Y N 49 QDG C03 C02 SING Y N 50 QDG C05 C06 DOUB Y N 51 QDG C13 N14 SING Y N 52 QDG C02 CL01 SING N N 53 QDG C02 C08 DOUB Y N 54 QDG C06 C08 SING Y N 55 QDG C06 CL07 SING N N 56 QDG C10 H1 SING N N 57 QDG C10 H2 SING N N 58 QDG C13 H3 SING N N 59 QDG C15 H4 SING N N 60 QDG C17 H5 SING N N 61 QDG C18 H6 SING N N 62 QDG C18 H7 SING N N 63 QDG C04 H8 SING N N 64 QDG C05 H9 SING N N 65 QDG C08 H10 SING N N 66 QDG C21 H11 SING N N 67 QDG C22 H12 SING N N 68 QDG C24 H13 SING N N 69 QDG C25 H14 SING N N 70 QDG C27 H15 SING N N 71 QDG C27 H16 SING N N 72 QDG C28 H17 SING N N 73 QDG C28 H18 SING N N 74 QDG C33 H19 SING N N 75 QDG C34 H20 SING N N 76 QDG C35 H21 SING N N 77 QDG C40 H22 SING N N 78 QDG C41 H23 SING N N 79 QDG C41 H24 SING N N 80 QDG C41 H25 SING N N 81 QDG C42 H26 SING N N 82 QDG C42 H27 SING N N 83 QDG C43 H28 SING N N 84 QDG C43 H29 SING N N 85 QDG C43 H30 SING N N 86 QDG C45 H31 SING N N 87 QDG C47 H32 SING N N 88 QDG C47 H33 SING N N 89 QDG C48 H34 SING N N 90 QDG C48 H35 SING N N 91 QDG C49 H36 SING N N 92 QDG C49 H37 SING N N 93 # # 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 QDG SMILES ACDLabs 12.01 "C(C6(c1c(Cl)cc(cc1)Cl)OCC(COc2ccc(cc2)N5CCN(c3ccc(cc3Br)N4C(N(N=C4)C(C)CC)=O)CC5)O6)n7cncn7" QDG InChI InChI 1.03 "InChI=1S/C35H37BrCl2N8O4/c1-3-24(2)46-34(47)45(23-41-46)27-7-11-33(31(36)17-27)43-14-12-42(13-15-43)26-5-8-28(9-6-26)48-18-29-19-49-35(50-29,20-44-22-39-21-40-44)30-10-4-25(37)16-32(30)38/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24-,29-,35-/m0/s1" QDG InChIKey InChI 1.03 NLXNHAVZBIVNIU-DIDXUJGESA-N QDG SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2" QDG SMILES CACTVS 3.385 "CC[CH](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2" QDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl" QDG SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)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 QDG "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one" QDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-bromanyl-4-[4-[4-[[(2~{R},4~{S})-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2~{S})-butan-2-yl]-1,2,4-triazol-3-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 QDG "Create component" 2019-10-16 RCSB QDG "Initial release" 2020-01-15 RCSB ##