data_LWB # _chem_comp.id LWB _chem_comp.name "4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _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 511.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LWB _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 6SWN _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 LWB C15 C1 C 0 1 Y N N 13.253 14.687 5.123 0.543 -2.810 -0.025 C15 LWB 1 LWB C20 C2 C 0 1 Y N N 9.651 12.049 4.595 4.828 -1.338 -1.432 C20 LWB 2 LWB C21 C3 C 0 1 N N N 10.554 11.098 5.306 4.315 -1.268 -2.847 C21 LWB 3 LWB C28 C4 C 0 1 N N N 8.330 14.955 2.780 4.720 -1.577 2.233 C28 LWB 4 LWB C01 C5 C 0 1 N N N 18.656 18.132 1.046 -6.815 -0.323 2.219 C01 LWB 5 LWB O05 O1 O 0 1 N N N 17.975 18.224 2.280 -5.524 -0.881 1.964 O05 LWB 6 LWB C06 C6 C 0 1 N N N 18.330 17.154 3.122 -5.153 -0.881 0.584 C06 LWB 7 LWB C09 C7 C 0 1 Y N N 17.126 16.557 3.753 -3.782 -1.488 0.433 C09 LWB 8 LWB N10 N1 N 0 1 Y N N 17.013 16.369 5.046 -3.535 -2.763 0.341 N10 LWB 9 LWB C11 C8 C 0 1 Y N N 15.759 15.788 5.213 -2.199 -2.957 0.215 C11 LWB 10 LWB C12 C9 C 0 1 Y N N 15.094 15.368 6.356 -1.388 -4.095 0.064 C12 LWB 11 LWB N14 N2 N 0 1 Y N N 13.889 14.832 6.331 -0.088 -3.994 -0.043 N14 LWB 12 LWB C16 C10 C 0 1 Y N N 11.968 14.114 5.121 1.939 -2.745 -0.142 C16 LWB 13 LWB C18 C11 C 0 1 Y N N 11.257 13.952 3.959 2.572 -1.516 -0.122 C18 LWB 14 LWB C19 C12 C 0 1 Y N N 9.935 13.304 4.014 4.049 -1.447 -0.246 C19 LWB 15 LWB N25 N3 N 0 1 Y N N 8.390 11.746 4.459 6.071 -1.317 -1.051 N25 LWB 16 LWB O26 O2 O 0 1 Y N N 7.799 12.830 3.760 6.177 -1.389 0.151 O26 LWB 17 LWB C27 C13 C 0 1 Y N N 8.755 13.736 3.509 4.982 -1.473 0.752 C27 LWB 18 LWB C32 C14 C 0 1 Y N N 11.844 14.328 2.740 1.827 -0.331 0.015 C32 LWB 19 LWB O33 O3 O 0 1 N N N 11.061 14.113 1.633 2.466 0.868 0.033 O33 LWB 20 LWB C34 C15 C 0 1 N N N 11.560 14.632 0.395 1.650 2.039 -0.045 C34 LWB 21 LWB C37 C16 C 0 1 N N S 10.446 14.565 -0.623 2.524 3.283 0.130 C37 LWB 22 LWB C39 C17 C 0 1 N N N 9.492 15.764 -0.558 1.685 4.561 -0.075 C39 LWB 23 LWB C42 C18 C 0 1 N N N 9.342 16.366 -1.959 1.768 5.315 1.269 C42 LWB 24 LWB N45 N4 N 0 1 N N N 10.125 15.510 -2.851 3.022 4.824 1.897 N45 LWB 25 LWB C47 C19 C 0 1 N N N 11.012 14.600 -2.059 3.044 3.372 1.581 C47 LWB 26 LWB C50 C20 C 0 1 Y N N 13.095 14.883 2.701 0.468 -0.376 0.129 C50 LWB 27 LWB C52 C21 C 0 1 Y N N 13.830 15.075 3.896 -0.197 -1.610 0.117 C52 LWB 28 LWB C53 C22 C 0 1 Y N N 15.115 15.637 3.987 -1.600 -1.690 0.234 C53 LWB 29 LWB N54 N5 N 0 1 Y N N 16.036 16.145 3.030 -2.618 -0.785 0.372 N54 LWB 30 LWB C55 C23 C 0 1 N N R 15.890 16.237 1.556 -2.480 0.672 0.441 C55 LWB 31 LWB C57 C24 C 0 1 N N N 14.855 17.276 1.140 -3.332 1.211 1.592 C57 LWB 32 LWB C61 C25 C 0 1 Y N N 15.671 14.862 0.936 -2.945 1.283 -0.857 C61 LWB 33 LWB C62 C26 C 0 1 Y N N 16.103 13.709 1.576 -2.905 2.654 -1.029 C62 LWB 34 LWB C64 C27 C 0 1 Y N N 15.908 12.464 1.000 -3.332 3.214 -2.218 C64 LWB 35 LWB C66 C28 C 0 1 Y N N 15.279 12.355 -0.220 -3.798 2.403 -3.236 C66 LWB 36 LWB C68 C29 C 0 1 Y N N 14.852 13.490 -0.870 -3.838 1.032 -3.064 C68 LWB 37 LWB C70 C30 C 0 1 Y N N 15.047 14.737 -0.298 -3.405 0.471 -1.876 C70 LWB 38 LWB H1 H1 H 0 1 N N N 9.978 10.220 5.633 4.149 -0.226 -3.122 H1 LWB 39 LWB H2 H2 H 0 1 N N N 11.357 10.778 4.626 5.048 -1.709 -3.522 H2 LWB 40 LWB H3 H3 H 0 1 N N N 10.993 11.596 6.183 3.376 -1.817 -2.921 H3 LWB 41 LWB H4 H4 H 0 1 N N N 7.253 14.897 2.564 5.668 -1.574 2.770 H4 LWB 42 LWB H5 H5 H 0 1 N N N 8.532 15.842 3.399 4.117 -0.728 2.555 H5 LWB 43 LWB H6 H6 H 0 1 N N N 8.890 15.031 1.836 4.186 -2.503 2.443 H6 LWB 44 LWB H7 H7 H 0 1 N N N 18.366 18.976 0.403 -6.837 0.713 1.880 H7 LWB 45 LWB H8 H8 H 0 1 N N N 19.741 18.162 1.223 -7.571 -0.897 1.682 H8 LWB 46 LWB H9 H9 H 0 1 N N N 18.392 17.186 0.551 -7.023 -0.360 3.288 H9 LWB 47 LWB H10 H10 H 0 1 N N N 18.845 16.384 2.529 -5.874 -1.466 0.014 H10 LWB 48 LWB H11 H11 H 0 1 N N N 19.004 17.523 3.909 -5.140 0.144 0.212 H11 LWB 49 LWB H12 H12 H 0 1 N N N 15.586 15.485 7.310 -1.848 -5.072 0.032 H12 LWB 50 LWB H13 H13 H 0 1 N N N 11.531 13.794 6.056 2.517 -3.651 -0.247 H13 LWB 51 LWB H14 H14 H 0 1 N N N 12.414 14.028 0.054 1.158 2.075 -1.018 H14 LWB 52 LWB H15 H15 H 0 1 N N N 11.880 15.676 0.530 0.897 2.010 0.742 H15 LWB 53 LWB H16 H16 H 0 1 N N N 9.873 13.636 -0.483 3.358 3.260 -0.572 H16 LWB 54 LWB H17 H17 H 0 1 N N N 9.900 16.522 0.126 2.109 5.167 -0.876 H17 LWB 55 LWB H18 H18 H 0 1 N N N 8.509 15.432 -0.193 0.651 4.302 -0.303 H18 LWB 56 LWB H19 H19 H 0 1 N N N 9.732 17.395 -1.977 1.825 6.390 1.099 H19 LWB 57 LWB H20 H20 H 0 1 N N N 8.285 16.369 -2.263 0.908 5.075 1.894 H20 LWB 58 LWB H21 H21 H 0 1 N N N 10.689 16.083 -3.446 3.010 4.976 2.895 H21 LWB 59 LWB H23 H23 H 0 1 N N N 11.004 13.590 -2.494 2.384 2.826 2.255 H23 LWB 60 LWB H24 H24 H 0 1 N N N 12.042 14.987 -2.051 4.060 2.985 1.645 H24 LWB 61 LWB H25 H25 H 0 1 N N N 13.523 15.176 1.754 -0.096 0.540 0.233 H25 LWB 62 LWB H26 H26 H 0 1 N N N 16.855 16.596 1.168 -1.435 0.930 0.610 H26 LWB 63 LWB H27 H27 H 0 1 N N N 15.082 18.236 1.627 -3.043 2.240 1.806 H27 LWB 64 LWB H28 H28 H 0 1 N N N 14.883 17.404 0.048 -4.384 1.180 1.311 H28 LWB 65 LWB H29 H29 H 0 1 N N N 13.853 16.938 1.444 -3.174 0.598 2.479 H29 LWB 66 LWB H30 H30 H 0 1 N N N 16.597 13.783 2.534 -2.541 3.287 -0.233 H30 LWB 67 LWB H31 H31 H 0 1 N N N 16.251 11.576 1.510 -3.301 4.285 -2.352 H31 LWB 68 LWB H32 H32 H 0 1 N N N 15.122 11.383 -0.665 -4.132 2.840 -4.165 H32 LWB 69 LWB H33 H33 H 0 1 N N N 14.363 13.409 -1.830 -4.198 0.398 -3.861 H33 LWB 70 LWB H34 H34 H 0 1 N N N 14.710 15.622 -0.818 -3.437 -0.600 -1.742 H34 LWB 71 # # 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 LWB N45 C47 SING N N 1 LWB N45 C42 SING N N 2 LWB C47 C37 SING N N 3 LWB C42 C39 SING N N 4 LWB C68 C70 DOUB Y N 5 LWB C68 C66 SING Y N 6 LWB C37 C39 SING N N 7 LWB C37 C34 SING N N 8 LWB C70 C61 SING Y N 9 LWB C66 C64 DOUB Y N 10 LWB C34 O33 SING N N 11 LWB C61 C55 SING N N 12 LWB C61 C62 DOUB Y N 13 LWB C64 C62 SING Y N 14 LWB C01 O05 SING N N 15 LWB C57 C55 SING N N 16 LWB C55 N54 SING N N 17 LWB O33 C32 SING N N 18 LWB O05 C06 SING N N 19 LWB C50 C32 DOUB Y N 20 LWB C50 C52 SING Y N 21 LWB C32 C18 SING Y N 22 LWB C28 C27 SING N N 23 LWB N54 C09 SING Y N 24 LWB N54 C53 SING Y N 25 LWB C06 C09 SING N N 26 LWB C27 O26 SING Y N 27 LWB C27 C19 DOUB Y N 28 LWB C09 N10 DOUB Y N 29 LWB O26 N25 SING Y N 30 LWB C52 C53 DOUB Y N 31 LWB C52 C15 SING Y N 32 LWB C18 C19 SING N N 33 LWB C18 C16 DOUB Y N 34 LWB C53 C11 SING Y N 35 LWB C19 C20 SING Y N 36 LWB N25 C20 DOUB Y N 37 LWB C20 C21 SING N N 38 LWB N10 C11 SING Y N 39 LWB C16 C15 SING Y N 40 LWB C15 N14 DOUB Y N 41 LWB C11 C12 DOUB Y N 42 LWB N14 C12 SING Y N 43 LWB C21 H1 SING N N 44 LWB C21 H2 SING N N 45 LWB C21 H3 SING N N 46 LWB C28 H4 SING N N 47 LWB C28 H5 SING N N 48 LWB C28 H6 SING N N 49 LWB C01 H7 SING N N 50 LWB C01 H8 SING N N 51 LWB C01 H9 SING N N 52 LWB C06 H10 SING N N 53 LWB C06 H11 SING N N 54 LWB C12 H12 SING N N 55 LWB C16 H13 SING N N 56 LWB C34 H14 SING N N 57 LWB C34 H15 SING N N 58 LWB C37 H16 SING N N 59 LWB C39 H17 SING N N 60 LWB C39 H18 SING N N 61 LWB C42 H19 SING N N 62 LWB C42 H20 SING N N 63 LWB N45 H21 SING N N 64 LWB C47 H23 SING N N 65 LWB C47 H24 SING N N 66 LWB C50 H25 SING N N 67 LWB C55 H26 SING N N 68 LWB C57 H27 SING N N 69 LWB C57 H28 SING N N 70 LWB C57 H29 SING N N 71 LWB C62 H30 SING N N 72 LWB C64 H31 SING N N 73 LWB C66 H32 SING N N 74 LWB C68 H33 SING N N 75 LWB C70 H34 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 LWB InChI InChI 1.03 "InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1" LWB InChIKey InChI 1.03 ZORLJXWXFABTPZ-CTNGQTDRSA-N LWB SMILES_CANONICAL CACTVS 3.385 "COCc1nc2cnc3cc(c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C" LWB SMILES CACTVS 3.385 "COCc1nc2cnc3cc(c(OC[CH]4CCNC4)cc3c2n1[CH](C)c5ccccc5)c6c(C)onc6C" LWB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2cc3c(cc2OC[C@H]4CCNC4)c5c(cn3)nc(n5[C@H](C)c6ccccc6)COC" LWB SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2cc3c(cc2OCC4CCNC4)c5c(cn3)nc(n5C(C)c6ccccc6)COC" # _pdbx_chem_comp_identifier.comp_id LWB _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 "4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LWB "Create component" 2019-09-23 EBI LWB "Initial release" 2020-04-01 RCSB ##