data_L2Q # _chem_comp.id L2Q _chem_comp.name "[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H54 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-16 _chem_comp.pdbx_modified_date 2019-12-13 _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 690.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L2Q _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 6SAF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 L2Q CAN C1 C 0 1 N N R 9.877 -2.915 26.009 -2.963 3.286 0.265 CAN L2Q 1 L2Q CAR C2 C 0 1 N N N 9.951 -3.090 24.492 -3.126 2.401 -0.970 CAR L2Q 2 L2Q CAQ C3 C 0 1 N N N 11.214 -3.831 24.050 -4.360 1.512 -0.787 CAQ L2Q 3 L2Q CAP C4 C 0 1 N N N 11.136 -5.241 24.583 -5.604 2.381 -0.602 CAP L2Q 4 L2Q CAO C5 C 0 1 N N N 11.104 -5.144 26.181 -5.430 3.288 0.620 CAO L2Q 5 L2Q CAM C6 C 0 1 N N R 9.837 -4.311 26.654 -4.204 4.175 0.410 CAM L2Q 6 L2Q CAL C7 C 0 1 N N N 9.687 -4.202 28.060 -3.999 5.083 1.599 CAL L2Q 7 L2Q OAS O1 O 0 1 N N N 10.531 -4.689 28.804 -4.825 5.159 2.477 OAS L2Q 8 L2Q CAK C8 C 0 1 N N N 8.582 -3.562 28.619 -2.723 5.897 1.654 CAK L2Q 9 L2Q CAJ C9 C 0 1 N N N 8.545 -2.108 28.041 -1.530 4.962 1.435 CAJ L2Q 10 L2Q CAI C10 C 0 1 N N R 8.626 -2.112 26.485 -1.724 4.168 0.140 CAI L2Q 11 L2Q CAG C11 C 0 1 N N N 8.614 -0.621 25.964 -0.514 3.304 -0.105 CAG L2Q 12 L2Q OAH O2 O 0 1 N N N 9.697 -0.074 25.685 -0.463 2.186 0.363 OAH L2Q 13 L2Q N N1 N 0 1 N N N 7.402 0.015 25.795 0.511 3.772 -0.844 N L2Q 14 L2Q CAE C12 C 0 1 N N N 6.084 -0.542 26.167 0.510 5.158 -1.331 CAE L2Q 15 L2Q CAD C13 C 0 1 N N N 5.099 -0.308 25.182 1.816 5.833 -0.900 CAD L2Q 16 L2Q CAC C14 C 0 1 N N N 4.925 1.144 25.040 3.002 4.997 -1.385 CAC L2Q 17 L2Q CB C15 C 0 1 N N N 6.170 1.706 24.428 2.944 3.607 -0.747 CB L2Q 18 L2Q CA C16 C 0 1 N N S 7.394 1.425 25.326 1.653 2.909 -1.172 CA L2Q 19 L2Q C C17 C 0 1 N N N 7.480 2.395 26.412 1.524 1.597 -0.440 C L2Q 20 L2Q O O3 O 0 1 N N N 7.784 3.555 26.135 1.580 1.571 0.766 O L2Q 21 L2Q OAV O4 O 0 1 N N N 7.243 1.945 27.717 1.347 0.459 -1.129 OAV L2Q 22 L2Q CAW C18 C 0 1 N N R 6.996 2.940 28.802 1.231 -0.766 -0.359 CAW L2Q 23 L2Q CAY C19 C 0 1 N N N 8.356 3.118 29.449 2.619 -1.377 -0.159 CAY L2Q 24 L2Q CAZ C20 C 0 1 N N N 8.317 4.385 30.280 3.470 -0.438 0.699 CAZ L2Q 25 L2Q CBA C21 C 0 1 Y N N 8.862 5.530 29.579 4.838 -1.039 0.897 CBA L2Q 26 L2Q CBF C22 C 0 1 Y N N 10.219 5.603 29.251 5.850 -0.760 -0.002 CBF L2Q 27 L2Q CBB C23 C 0 1 Y N N 8.043 6.614 29.255 5.079 -1.865 1.979 CBB L2Q 28 L2Q CBC C24 C 0 1 Y N N 8.543 7.733 28.597 6.332 -2.418 2.165 CBC L2Q 29 L2Q CBD C25 C 0 1 Y N N 9.905 7.800 28.257 7.350 -2.146 1.265 CBD L2Q 30 L2Q OBG O5 O 0 1 N N N 10.456 8.876 27.613 8.583 -2.690 1.446 OBG L2Q 31 L2Q CBH C26 C 0 1 N N N 9.673 10.098 27.546 8.758 -3.537 2.583 CBH L2Q 32 L2Q CBE C27 C 0 1 Y N N 10.748 6.705 28.589 7.108 -1.311 0.178 CBE L2Q 33 L2Q OBI O6 O 0 1 N N N 12.106 6.660 28.321 8.104 -1.042 -0.709 OBI L2Q 34 L2Q CBJ C28 C 0 1 N N N 12.827 7.597 27.504 7.784 -0.177 -1.800 CBJ L2Q 35 L2Q CAX C29 C 0 1 Y N N 5.922 2.454 29.610 0.354 -1.743 -1.099 CAX L2Q 36 L2Q CBK C30 C 0 1 Y N N 4.717 3.159 29.714 -0.555 -2.517 -0.405 CBK L2Q 37 L2Q CBO C31 C 0 1 Y N N 6.015 1.209 30.233 0.458 -1.861 -2.473 CBO L2Q 38 L2Q CBN C32 C 0 1 Y N N 4.971 0.671 30.974 -0.345 -2.756 -3.155 CBN L2Q 39 L2Q CBM C33 C 0 1 Y N N 3.788 1.384 31.086 -1.252 -3.537 -2.465 CBM L2Q 40 L2Q CBL C34 C 0 1 Y N N 3.654 2.636 30.455 -1.362 -3.417 -1.088 CBL L2Q 41 L2Q OBP O7 O 0 1 N N N 2.441 3.248 30.627 -2.257 -4.180 -0.407 OBP L2Q 42 L2Q CBQ C35 C 0 1 N N N 2.028 4.586 30.265 -3.054 -5.085 -1.174 CBQ L2Q 43 L2Q CBR C36 C 0 1 N N N 1.406 5.088 31.565 -3.995 -5.851 -0.243 CBR L2Q 44 L2Q NBS N2 N 0 1 N N N 0.443 6.177 31.313 -4.949 -4.916 0.368 NBS L2Q 45 L2Q CBX C37 C 0 1 N N N -1.016 5.959 31.226 -5.853 -4.349 -0.643 CBX L2Q 46 L2Q CBW C38 C 0 1 N N N -1.732 5.406 32.453 -6.788 -3.338 0.025 CBW L2Q 47 L2Q OBV O8 O 0 1 N N N -1.332 6.147 33.677 -7.498 -3.981 1.087 OBV L2Q 48 L2Q CBU C39 C 0 1 N N N 0.054 6.433 33.875 -6.647 -4.544 2.090 CBU L2Q 49 L2Q CBT C40 C 0 1 N N N 0.549 7.071 32.526 -5.711 -5.567 1.443 CBT L2Q 50 L2Q H1 H1 H 0 1 N N N 10.781 -2.391 26.353 -2.868 2.652 1.146 H1 L2Q 51 L2Q H2 H2 H 0 1 N N N 9.942 -2.096 24.021 -3.255 3.027 -1.853 H2 L2Q 52 L2Q H3 H3 H 0 1 N N N 9.072 -3.661 24.159 -2.241 1.778 -1.091 H3 L2Q 53 L2Q H4 H4 H 0 1 N N N 11.271 -3.849 22.952 -4.486 0.882 -1.667 H4 L2Q 54 L2Q H5 H5 H 0 1 N N N 12.104 -3.327 24.455 -4.225 0.882 0.092 H5 L2Q 55 L2Q H6 H6 H 0 1 N N N 10.222 -5.732 24.217 -5.752 2.996 -1.490 H6 L2Q 56 L2Q H7 H7 H 0 1 N N N 12.016 -5.816 24.258 -6.475 1.741 -0.457 H7 L2Q 57 L2Q H8 H8 H 0 1 N N N 11.052 -6.157 26.606 -6.315 3.912 0.741 H8 L2Q 58 L2Q H9 H9 H 0 1 N N N 12.019 -4.645 26.533 -5.289 2.675 1.511 H9 L2Q 59 L2Q H10 H10 H 0 1 N N N 8.955 -4.828 26.248 -4.334 4.770 -0.493 H10 L2Q 60 L2Q H11 H11 H 0 1 N N N 8.680 -3.529 29.714 -2.740 6.656 0.873 H11 L2Q 61 L2Q H12 H12 H 0 1 N N N 7.660 -4.098 28.349 -2.638 6.378 2.629 H12 L2Q 62 L2Q H13 H13 H 0 1 N N N 9.398 -1.542 28.442 -0.616 5.551 1.365 H13 L2Q 63 L2Q H14 H14 H 0 1 N N N 7.606 -1.624 28.349 -1.452 4.271 2.274 H14 L2Q 64 L2Q H15 H15 H 0 1 N N N 7.728 -2.614 26.096 -1.851 4.859 -0.693 H15 L2Q 65 L2Q H16 H16 H 0 1 N N N 5.758 -0.077 27.109 0.438 5.163 -2.419 H16 L2Q 66 L2Q H17 H17 H 0 1 N N N 6.188 -1.628 26.311 -0.338 5.694 -0.906 H17 L2Q 67 L2Q H18 H18 H 0 1 N N N 4.148 -0.768 25.490 1.871 6.831 -1.336 H18 L2Q 68 L2Q H19 H19 H 0 1 N N N 5.422 -0.740 24.223 1.844 5.910 0.187 H19 L2Q 69 L2Q H20 H20 H 0 1 N N N 4.758 1.598 26.028 2.960 4.901 -2.470 H20 L2Q 70 L2Q H21 H21 H 0 1 N N N 4.063 1.354 24.390 3.933 5.488 -1.100 H21 L2Q 71 L2Q H22 H22 H 0 1 N N N 6.330 1.242 23.444 3.802 3.020 -1.075 H22 L2Q 72 L2Q H23 H23 H 0 1 N N N 6.054 2.793 24.306 2.962 3.704 0.338 H23 L2Q 73 L2Q H24 H24 H 0 1 N N N 8.283 1.560 24.692 1.672 2.729 -2.247 H24 L2Q 74 L2Q H25 H25 H 0 1 N N N 6.705 3.896 28.342 0.788 -0.544 0.612 H25 L2Q 75 L2Q H26 H26 H 0 1 N N N 8.578 2.255 30.094 2.524 -2.340 0.341 H26 L2Q 76 L2Q H27 H27 H 0 1 N N N 9.130 3.205 28.673 3.098 -1.516 -1.128 H27 L2Q 77 L2Q H28 H28 H 0 1 N N N 7.271 4.600 30.545 3.565 0.525 0.199 H28 L2Q 78 L2Q H29 H29 H 0 1 N N N 8.902 4.223 31.197 2.991 -0.298 1.669 H29 L2Q 79 L2Q H30 H30 H 0 1 N N N 10.871 4.785 29.518 5.660 -0.112 -0.845 H30 L2Q 80 L2Q H31 H31 H 0 1 N N N 6.997 6.583 29.522 4.287 -2.077 2.682 H31 L2Q 81 L2Q H32 H32 H 0 1 N N N 7.884 8.551 28.347 6.518 -3.062 3.012 H32 L2Q 82 L2Q H33 H33 H 0 1 N N N 10.240 10.868 27.003 9.784 -3.904 2.609 H33 L2Q 83 L2Q H34 H34 H 0 1 N N N 8.728 9.899 27.019 8.550 -2.973 3.492 H34 L2Q 84 L2Q H35 H35 H 0 1 N N N 9.457 10.451 28.565 8.072 -4.382 2.516 H35 L2Q 85 L2Q H36 H36 H 0 1 N N N 13.889 7.313 27.469 8.664 -0.045 -2.430 H36 L2Q 86 L2Q H37 H37 H 0 1 N N N 12.412 7.590 26.485 6.979 -0.617 -2.389 H37 L2Q 87 L2Q H38 H38 H 0 1 N N N 12.731 8.606 27.932 7.465 0.791 -1.415 H38 L2Q 88 L2Q H39 H39 H 0 1 N N N 4.608 4.113 29.219 -0.638 -2.423 0.667 H39 L2Q 89 L2Q H40 H40 H 0 1 N N N 6.930 0.644 30.136 1.166 -1.251 -3.015 H40 L2Q 90 L2Q H41 H41 H 0 1 N N N 5.079 -0.289 31.456 -0.263 -2.845 -4.229 H41 L2Q 91 L2Q H42 H42 H 0 1 N N N 2.967 0.979 31.659 -1.879 -4.236 -2.999 H42 L2Q 92 L2Q H43 H43 H 0 1 N N N 2.889 5.204 29.969 -3.641 -4.524 -1.903 H43 L2Q 93 L2Q H44 H44 H 0 1 N N N 1.290 4.570 29.449 -2.405 -5.789 -1.695 H44 L2Q 94 L2Q H45 H45 H 0 1 N N N 0.884 4.255 32.058 -4.540 -6.603 -0.815 H45 L2Q 95 L2Q H46 H46 H 0 1 N N N 2.204 5.461 32.224 -3.414 -6.340 0.539 H46 L2Q 96 L2Q H48 H48 H 0 1 N N N -1.478 6.928 30.987 -5.268 -3.849 -1.415 H48 L2Q 97 L2Q H49 H49 H 0 1 N N N -1.193 5.255 30.399 -6.443 -5.148 -1.092 H49 L2Q 98 L2Q H50 H50 H 0 1 N N N -2.818 5.504 32.311 -6.202 -2.511 0.428 H50 L2Q 99 L2Q H51 H51 H 0 1 N N N -1.472 4.344 32.574 -7.497 -2.957 -0.709 H51 L2Q 100 L2Q H52 H52 H 0 1 N N N 0.610 5.509 34.090 -6.057 -3.752 2.553 H52 L2Q 101 L2Q H53 H53 H 0 1 N N N 0.185 7.142 34.706 -7.256 -5.035 2.849 H53 L2Q 102 L2Q H54 H54 H 0 1 N N N 1.605 7.352 32.650 -6.299 -6.386 1.027 H54 L2Q 103 L2Q H55 H55 H 0 1 N N N -0.051 7.974 32.337 -5.023 -5.957 2.193 H55 L2Q 104 # # 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 L2Q CAQ CAR SING N N 1 L2Q CAQ CAP SING N N 2 L2Q CB CAC SING N N 3 L2Q CB CA SING N N 4 L2Q CAR CAN SING N N 5 L2Q CAP CAO SING N N 6 L2Q CAC CAD SING N N 7 L2Q CAD CAE SING N N 8 L2Q CA N SING N N 9 L2Q CA C SING N N 10 L2Q OAH CAG DOUB N N 11 L2Q N CAG SING N N 12 L2Q N CAE SING N N 13 L2Q CAG CAI SING N N 14 L2Q CAN CAI SING N N 15 L2Q CAN CAM SING N N 16 L2Q O C DOUB N N 17 L2Q CAO CAM SING N N 18 L2Q C OAV SING N N 19 L2Q CAI CAJ SING N N 20 L2Q CAM CAL SING N N 21 L2Q CBJ OBI SING N N 22 L2Q CBH OBG SING N N 23 L2Q OBG CBD SING N N 24 L2Q OAV CAW SING N N 25 L2Q CAJ CAK SING N N 26 L2Q CAL CAK SING N N 27 L2Q CAL OAS DOUB N N 28 L2Q CBD CBE DOUB Y N 29 L2Q CBD CBC SING Y N 30 L2Q OBI CBE SING N N 31 L2Q CBE CBF SING Y N 32 L2Q CBC CBB DOUB Y N 33 L2Q CAW CAY SING N N 34 L2Q CAW CAX SING N N 35 L2Q CBF CBA DOUB Y N 36 L2Q CBB CBA SING Y N 37 L2Q CAY CAZ SING N N 38 L2Q CBA CAZ SING N N 39 L2Q CAX CBK DOUB Y N 40 L2Q CAX CBO SING Y N 41 L2Q CBK CBL SING Y N 42 L2Q CBO CBN DOUB Y N 43 L2Q CBQ OBP SING N N 44 L2Q CBQ CBR SING N N 45 L2Q CBL OBP SING N N 46 L2Q CBL CBM DOUB Y N 47 L2Q CBN CBM SING Y N 48 L2Q CBX NBS SING N N 49 L2Q CBX CBW SING N N 50 L2Q NBS CBR SING N N 51 L2Q NBS CBT SING N N 52 L2Q CBW OBV SING N N 53 L2Q CBT CBU SING N N 54 L2Q OBV CBU SING N N 55 L2Q CAN H1 SING N N 56 L2Q CAR H2 SING N N 57 L2Q CAR H3 SING N N 58 L2Q CAQ H4 SING N N 59 L2Q CAQ H5 SING N N 60 L2Q CAP H6 SING N N 61 L2Q CAP H7 SING N N 62 L2Q CAO H8 SING N N 63 L2Q CAO H9 SING N N 64 L2Q CAM H10 SING N N 65 L2Q CAK H11 SING N N 66 L2Q CAK H12 SING N N 67 L2Q CAJ H13 SING N N 68 L2Q CAJ H14 SING N N 69 L2Q CAI H15 SING N N 70 L2Q CAE H16 SING N N 71 L2Q CAE H17 SING N N 72 L2Q CAD H18 SING N N 73 L2Q CAD H19 SING N N 74 L2Q CAC H20 SING N N 75 L2Q CAC H21 SING N N 76 L2Q CB H22 SING N N 77 L2Q CB H23 SING N N 78 L2Q CA H24 SING N N 79 L2Q CAW H25 SING N N 80 L2Q CAY H26 SING N N 81 L2Q CAY H27 SING N N 82 L2Q CAZ H28 SING N N 83 L2Q CAZ H29 SING N N 84 L2Q CBF H30 SING N N 85 L2Q CBB H31 SING N N 86 L2Q CBC H32 SING N N 87 L2Q CBH H33 SING N N 88 L2Q CBH H34 SING N N 89 L2Q CBH H35 SING N N 90 L2Q CBJ H36 SING N N 91 L2Q CBJ H37 SING N N 92 L2Q CBJ H38 SING N N 93 L2Q CBK H39 SING N N 94 L2Q CBO H40 SING N N 95 L2Q CBN H41 SING N N 96 L2Q CBM H42 SING N N 97 L2Q CBQ H43 SING N N 98 L2Q CBQ H44 SING N N 99 L2Q CBR H45 SING N N 100 L2Q CBR H46 SING N N 101 L2Q CBX H48 SING N N 102 L2Q CBX H49 SING N N 103 L2Q CBW H50 SING N N 104 L2Q CBW H51 SING N N 105 L2Q CBU H52 SING N N 106 L2Q CBU H53 SING N N 107 L2Q CBT H54 SING N N 108 L2Q CBT H55 SING N N 109 # # 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 L2Q InChI InChI 1.03 "InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1" L2Q InChIKey InChI 1.03 UGIVXHVIZXJHDG-YGYPXORBSA-N L2Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]3CCC(=O)[C@@H]4CCCC[C@@H]34)c5cccc(OCCN6CCOCC6)c5)cc1OC" L2Q SMILES CACTVS 3.385 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]3CCC(=O)[CH]4CCCC[CH]34)c5cccc(OCCN6CCOCC6)c5)cc1OC" L2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCCN3CCOCC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCC(=O)[C@H]6[C@H]5CCCC6" L2Q SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CCC(c2cccc(c2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O)C5CCC(=O)C6C5CCCC6" # _pdbx_chem_comp_identifier.comp_id L2Q _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 "[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L2Q "Create component" 2019-07-16 EBI L2Q "Initial release" 2019-12-18 RCSB ##