data_JQ2 # _chem_comp.id JQ2 _chem_comp.name "3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H38 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-03-27 _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 598.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQ2 _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 6R26 _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 JQ2 O2A O1 O 0 1 N N N 33.655 21.310 21.685 1.665 6.654 1.420 O2A JQ2 1 JQ2 CGA C1 C 0 1 N N N 32.770 20.431 21.838 1.244 5.909 0.385 CGA JQ2 2 JQ2 O1A O2 O 0 1 N N N 32.614 19.411 21.123 1.297 6.350 -0.738 O1A JQ2 3 JQ2 CBA C2 C 0 1 N N N 31.788 20.605 23.011 0.705 4.522 0.626 CBA JQ2 4 JQ2 CAA C3 C 0 1 N N N 30.982 21.903 22.883 0.298 3.895 -0.709 CAA JQ2 5 JQ2 C2A C4 C 0 1 N N N 29.661 21.698 22.110 -0.242 2.509 -0.469 C2A JQ2 6 JQ2 C3A C5 C 0 1 N N N 29.508 21.941 20.809 -1.562 2.158 -0.324 C3A JQ2 7 JQ2 CEA C6 C 0 1 N N N 30.519 22.415 19.960 -2.662 3.162 -0.537 CEA JQ2 8 JQ2 CEB C7 C 0 1 N N N 30.512 21.669 18.627 -3.830 2.571 -1.305 CEB JQ2 9 JQ2 N_B N1 N 0 1 N N N 29.423 22.154 17.765 -4.478 1.456 -0.607 N_B JQ2 10 JQ2 C4B C8 C 0 1 N N N 29.503 22.645 16.526 -5.840 1.340 -0.637 C4B JQ2 11 JQ2 O_B O3 O 0 1 N N N 30.535 22.787 15.866 -6.595 2.025 -1.307 O_B JQ2 12 JQ2 C3B C9 C 0 1 N N N 28.279 22.962 16.119 -6.228 0.303 0.229 C3B JQ2 13 JQ2 CAB C10 C 0 1 N N N 27.943 23.476 14.937 -7.643 -0.110 0.542 CAB JQ2 14 JQ2 CBB C11 C 0 1 N N N 28.530 24.808 14.489 -8.194 0.767 1.668 CBB JQ2 15 JQ2 C2B C12 C 0 1 N N N 27.433 22.668 17.100 -5.102 -0.259 0.734 C2B JQ2 16 JQ2 CMB C13 C 0 1 N N N 25.913 22.894 17.022 -5.033 -1.396 1.720 CMB JQ2 17 JQ2 C1B C14 C 0 1 N N N 28.135 22.166 18.130 -3.999 0.429 0.156 C1B JQ2 18 JQ2 CHB C15 C 0 1 N N N 27.591 21.759 19.288 -2.699 0.029 0.341 CHB JQ2 19 JQ2 C4A C16 C 0 1 N N N 28.243 21.663 20.515 -1.573 0.793 -0.047 C4A JQ2 20 JQ2 N_A N2 N 0 1 N N N 27.607 21.246 21.618 -0.333 0.307 -0.139 N_A JQ2 21 JQ2 C1A C17 C 0 1 N N N 28.491 21.264 22.620 0.516 1.318 -0.356 C1A JQ2 22 JQ2 CHA C18 C 0 1 N N N 28.300 20.985 23.930 1.911 1.216 -0.459 CHA JQ2 23 JQ2 C4D C19 C 0 1 Y N N 27.175 20.511 24.520 2.532 -0.030 -0.326 C4D JQ2 24 JQ2 N_D N3 N 0 1 Y N N 25.970 20.206 24.003 1.898 -1.232 -0.100 N_D JQ2 25 JQ2 C3D C20 C 0 1 Y N N 27.106 20.278 25.842 3.907 -0.276 -0.407 C3D JQ2 26 JQ2 CAD C21 C 0 1 N N N 28.213 20.490 26.886 4.983 0.751 -0.651 CAD JQ2 27 JQ2 CBD C22 C 0 1 N N N 29.250 19.368 26.811 5.467 1.310 0.688 CBD JQ2 28 JQ2 CGD C23 C 0 1 N N N 30.103 19.395 28.076 6.543 2.337 0.444 CGD JQ2 29 JQ2 O1D O4 O 0 1 N N N 31.299 19.732 27.965 6.887 2.595 -0.685 O1D JQ2 30 JQ2 O2D O5 O 0 1 N N N 29.534 19.078 29.136 7.119 2.965 1.481 O2D JQ2 31 JQ2 C2D C24 C 0 1 Y N N 25.899 19.833 26.142 4.099 -1.631 -0.221 C2D JQ2 32 JQ2 CMD C25 C 0 1 N N N 25.401 19.452 27.544 5.424 -2.350 -0.227 CMD JQ2 33 JQ2 C1D C26 C 0 1 Y N N 25.198 19.779 25.020 2.847 -2.216 -0.032 C1D JQ2 34 JQ2 CHD C27 C 0 1 N N N 23.861 19.351 24.994 2.601 -3.590 0.189 CHD JQ2 35 JQ2 C4C C28 C 0 1 N N N 23.158 19.154 23.870 1.335 -4.101 0.004 C4C JQ2 36 JQ2 N_C N4 N 0 1 N N N 23.639 19.293 22.623 0.248 -3.424 -0.533 N_C JQ2 37 JQ2 C1C C29 C 0 1 N N N 22.638 18.991 21.796 -0.807 -4.261 -0.548 C1C JQ2 38 JQ2 O_C O6 O 0 1 N N N 22.679 19.011 20.565 -1.924 -3.989 -0.951 O_C JQ2 39 JQ2 C2C C30 C 0 1 N N N 21.528 18.658 22.553 -0.402 -5.507 -0.013 C2C JQ2 40 JQ2 CMC C31 C 0 1 N N N 20.125 18.224 22.115 -1.274 -6.725 0.153 CMC JQ2 41 JQ2 C3C C32 C 0 1 N N N 21.866 18.768 23.842 0.909 -5.415 0.320 C3C JQ2 42 JQ2 CAC C33 C 0 1 N N N 20.979 18.495 25.077 1.754 -6.506 0.925 CAC JQ2 43 JQ2 CBC C34 C 0 1 N N N 19.582 19.130 25.086 2.505 -7.244 -0.185 CBC JQ2 44 JQ2 H1 H1 H 0 1 N N N 34.198 21.087 20.938 2.002 7.537 1.216 H1 JQ2 45 JQ2 H2 H2 H 0 1 N N N 31.093 19.753 23.024 1.474 3.910 1.095 H2 JQ2 46 JQ2 H3 H3 H 0 1 N N N 32.357 20.629 23.952 -0.165 4.579 1.281 H3 JQ2 47 JQ2 H4 H4 H 0 1 N N N 31.592 22.647 22.350 -0.472 4.508 -1.179 H4 JQ2 48 JQ2 H5 H5 H 0 1 N N N 30.748 22.275 23.891 1.167 3.839 -1.364 H5 JQ2 49 JQ2 H6 H6 H 0 1 N N N 31.494 22.271 20.447 -3.016 3.512 0.433 H6 JQ2 50 JQ2 H7 H7 H 0 1 N N N 30.358 23.487 19.773 -2.265 4.010 -1.095 H7 JQ2 51 JQ2 H8 H8 H 0 1 N N N 30.372 20.594 18.815 -4.569 3.354 -1.475 H8 JQ2 52 JQ2 H9 H9 H 0 1 N N N 31.474 21.830 18.118 -3.470 2.216 -2.270 H9 JQ2 53 JQ2 H10 H10 H 0 1 N N N 26.850 23.597 14.943 -8.262 0.010 -0.348 H10 JQ2 54 JQ2 H11 H11 H 0 1 N N N 28.225 22.733 14.176 -7.656 -1.154 0.855 H11 JQ2 55 JQ2 H12 H12 H 0 1 N N N 28.138 25.066 13.494 -9.218 0.468 1.893 H12 JQ2 56 JQ2 H13 H13 H 0 1 N N N 28.251 25.592 15.208 -7.576 0.647 2.557 H13 JQ2 57 JQ2 H14 H14 H 0 1 N N N 29.626 24.728 14.441 -8.181 1.811 1.355 H14 JQ2 58 JQ2 H15 H15 H 0 1 N N N 25.445 22.568 17.963 -6.043 -1.714 1.979 H15 JQ2 59 JQ2 H16 H16 H 0 1 N N N 25.709 23.963 16.862 -4.492 -2.231 1.273 H16 JQ2 60 JQ2 H17 H17 H 0 1 N N N 25.498 22.312 16.185 -4.513 -1.066 2.619 H17 JQ2 61 JQ2 H19 H19 H 0 1 N N N 26.548 21.479 19.266 -2.525 -0.927 0.811 H19 JQ2 62 JQ2 H22 H22 H 0 1 N N N 29.143 21.160 24.582 2.505 2.099 -0.641 H22 JQ2 63 JQ2 H24 H24 H 0 1 N N N 25.699 20.282 23.043 0.941 -1.359 -0.004 H24 JQ2 64 JQ2 H25 H25 H 0 1 N N N 28.709 21.453 26.696 5.818 0.285 -1.173 H25 JQ2 65 JQ2 H26 H26 H 0 1 N N N 27.765 20.501 27.890 4.581 1.561 -1.259 H26 JQ2 66 JQ2 H27 H27 H 0 1 N N N 28.738 18.397 26.732 4.632 1.777 1.211 H27 JQ2 67 JQ2 H28 H28 H 0 1 N N N 29.892 19.517 25.930 5.869 0.500 1.297 H28 JQ2 68 JQ2 H29 H29 H 0 1 N N N 30.152 19.131 29.856 7.804 3.616 1.275 H29 JQ2 69 JQ2 H30 H30 H 0 1 N N N 25.602 18.386 27.728 5.829 -2.372 0.785 H30 JQ2 70 JQ2 H31 H31 H 0 1 N N N 25.925 20.059 28.297 5.282 -3.370 -0.584 H31 JQ2 71 JQ2 H32 H32 H 0 1 N N N 24.319 19.638 27.612 6.118 -1.827 -0.885 H32 JQ2 72 JQ2 H33 H33 H 0 1 N N N 23.369 19.169 25.938 3.405 -4.239 0.504 H33 JQ2 73 JQ2 H35 H35 H 0 1 N N N 19.503 18.042 23.004 -2.279 -6.504 -0.206 H35 JQ2 74 JQ2 H36 H36 H 0 1 N N N 19.669 19.018 21.505 -0.857 -7.552 -0.423 H36 JQ2 75 JQ2 H37 H37 H 0 1 N N N 20.196 17.301 21.521 -1.317 -7.002 1.206 H37 JQ2 76 JQ2 H38 H38 H 0 1 N N N 20.849 17.406 25.158 2.471 -6.067 1.619 H38 JQ2 77 JQ2 H39 H39 H 0 1 N N N 21.518 18.866 25.961 1.114 -7.207 1.460 H39 JQ2 78 JQ2 H40 H40 H 0 1 N N N 19.061 18.857 26.016 3.145 -6.543 -0.719 H40 JQ2 79 JQ2 H41 H41 H 0 1 N N N 19.676 20.224 25.026 3.116 -8.033 0.253 H41 JQ2 80 JQ2 H42 H42 H 0 1 N N N 19.007 18.764 24.223 1.788 -7.683 -0.878 H42 JQ2 81 JQ2 H18 H18 H 0 1 N N N 24.565 19.569 22.366 0.248 -2.505 -0.843 H18 JQ2 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 JQ2 CBB CAB SING N N 1 JQ2 CAB C3B SING N N 2 JQ2 O_B C4B DOUB N N 3 JQ2 C3B C4B SING N N 4 JQ2 C3B C2B DOUB N N 5 JQ2 C4B N_B SING N N 6 JQ2 CMB C2B SING N N 7 JQ2 C2B C1B SING N N 8 JQ2 N_B C1B SING N N 9 JQ2 N_B CEB SING N N 10 JQ2 C1B CHB DOUB N N 11 JQ2 CEB CEA SING N N 12 JQ2 CHB C4A SING N N 13 JQ2 CEA C3A SING N N 14 JQ2 C4A C3A SING N N 15 JQ2 C4A N_A DOUB N N 16 JQ2 O_C C1C DOUB N N 17 JQ2 C3A C2A DOUB N N 18 JQ2 O1A CGA DOUB N N 19 JQ2 N_A C1A SING N N 20 JQ2 O2A CGA SING N N 21 JQ2 C1C C2C SING N N 22 JQ2 C1C N_C SING N N 23 JQ2 CGA CBA SING N N 24 JQ2 C2A C1A SING N N 25 JQ2 C2A CAA SING N N 26 JQ2 CMC C2C SING N N 27 JQ2 C2C C3C DOUB N N 28 JQ2 C1A CHA DOUB N Z 29 JQ2 N_C C4C SING N N 30 JQ2 CAA CBA SING N N 31 JQ2 C3C C4C SING N N 32 JQ2 C3C CAC SING N N 33 JQ2 C4C CHD DOUB N Z 34 JQ2 CHA C4D SING N N 35 JQ2 N_D C4D SING Y N 36 JQ2 N_D C1D SING Y N 37 JQ2 C4D C3D DOUB Y N 38 JQ2 CHD C1D SING N N 39 JQ2 C1D C2D DOUB Y N 40 JQ2 CAC CBC SING N N 41 JQ2 C3D C2D SING Y N 42 JQ2 C3D CAD SING N N 43 JQ2 C2D CMD SING N N 44 JQ2 CBD CAD SING N N 45 JQ2 CBD CGD SING N N 46 JQ2 O1D CGD DOUB N N 47 JQ2 CGD O2D SING N N 48 JQ2 O2A H1 SING N N 49 JQ2 CBA H2 SING N N 50 JQ2 CBA H3 SING N N 51 JQ2 CAA H4 SING N N 52 JQ2 CAA H5 SING N N 53 JQ2 CEA H6 SING N N 54 JQ2 CEA H7 SING N N 55 JQ2 CEB H8 SING N N 56 JQ2 CEB H9 SING N N 57 JQ2 CAB H10 SING N N 58 JQ2 CAB H11 SING N N 59 JQ2 CBB H12 SING N N 60 JQ2 CBB H13 SING N N 61 JQ2 CBB H14 SING N N 62 JQ2 CMB H15 SING N N 63 JQ2 CMB H16 SING N N 64 JQ2 CMB H17 SING N N 65 JQ2 CHB H19 SING N N 66 JQ2 CHA H22 SING N N 67 JQ2 N_D H24 SING N N 68 JQ2 CAD H25 SING N N 69 JQ2 CAD H26 SING N N 70 JQ2 CBD H27 SING N N 71 JQ2 CBD H28 SING N N 72 JQ2 O2D H29 SING N N 73 JQ2 CMD H30 SING N N 74 JQ2 CMD H31 SING N N 75 JQ2 CMD H32 SING N N 76 JQ2 CHD H33 SING N N 77 JQ2 CMC H35 SING N N 78 JQ2 CMC H36 SING N N 79 JQ2 CMC H37 SING N N 80 JQ2 CAC H38 SING N N 81 JQ2 CAC H39 SING N N 82 JQ2 CBC H40 SING N N 83 JQ2 CBC H41 SING N N 84 JQ2 CBC H42 SING N N 85 JQ2 N_C H18 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 JQ2 InChI InChI 1.03 "InChI=1S/C34H38N4O6/c1-6-20-19(5)33(43)37-26(20)14-25-17(3)22(8-10-31(39)40)27(35-25)15-28-23(9-11-32(41)42)24-12-13-38-30(16-29(24)36-28)18(4)21(7-2)34(38)44/h14-16,35H,6-13H2,1-5H3,(H,37,43)(H,39,40)(H,41,42)/b26-14-,28-15-" JQ2 InChIKey InChI 1.03 ZPENGPJFMYEJSJ-DPTABBBISA-N JQ2 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=CC3=NC(=C\c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)/C(=C3CCN2C1=O)CCC(O)=O" JQ2 SMILES CACTVS 3.385 "CCC1=C(C)C2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O" JQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=CC3=N/C(=C\c4c(c(c([nH]4)/C=C\5/C(=C(C(=O)N5)C)CC)C)CCC(=O)O)/C(=C3CCN2C1=O)CCC(=O)O)C" JQ2 SMILES "OpenEye OEToolkits" 2.0.7 "CCC1=C(C2=CC3=NC(=Cc4c(c(c([nH]4)C=C5C(=C(C(=O)N5)C)CC)C)CCC(=O)O)C(=C3CCN2C1=O)CCC(=O)O)C" # _pdbx_chem_comp_identifier.comp_id JQ2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQ2 "Create component" 2019-03-15 EBI JQ2 "Other modification" 2019-03-15 RCSB JQ2 "Other modification" 2019-03-16 RCSB JQ2 "Initial release" 2020-04-01 RCSB ##