data_L3D # _chem_comp.id L3D _chem_comp.name "(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-04 _chem_comp.pdbx_modified_date 2019-12-06 _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 442.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3D _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 6NUJ _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 L3D C01 C1 C 0 1 N N N -12.836 49.062 -15.623 3.593 2.536 0.614 C01 L3D 1 L3D C02 C2 C 0 1 Y N N -11.371 48.633 -15.723 3.151 1.116 0.370 C02 L3D 2 L3D C03 C3 C 0 1 Y N N -10.957 47.300 -15.571 1.833 0.873 0.011 C03 L3D 3 L3D C04 C4 C 0 1 N N S -11.933 46.147 -15.292 0.863 2.016 -0.132 C04 L3D 4 L3D C05 C5 C 0 1 N N N -12.476 46.265 -13.869 0.599 2.272 -1.594 C05 L3D 5 L3D O06 O1 O 0 1 N N N -11.769 46.790 -12.972 1.592 2.699 -2.390 O06 L3D 6 L3D O07 O2 O 0 1 N N N -13.633 45.849 -13.590 -0.506 2.092 -2.049 O07 L3D 7 L3D O08 O3 O 0 1 N N N -13.013 46.122 -16.203 -0.364 1.685 0.522 O08 L3D 8 L3D C09 C6 C 0 1 N N N -12.895 45.335 -17.374 -1.066 2.814 1.046 C09 L3D 9 L3D C10 C7 C 0 1 N N N -12.277 43.970 -17.068 -1.408 3.776 -0.093 C10 L3D 10 L3D C11 C8 C 0 1 N N N -12.057 46.055 -18.420 -2.356 2.344 1.721 C11 L3D 11 L3D C12 C9 C 0 1 N N N -14.298 45.118 -17.951 -0.186 3.531 2.072 C12 L3D 12 L3D C13 C10 C 0 1 Y N N -9.586 47.000 -15.677 1.413 -0.434 -0.217 C13 L3D 13 L3D C14 C11 C 0 1 Y N N -9.061 45.551 -15.522 0.019 -0.731 -0.602 C14 L3D 14 L3D C15 C12 C 0 1 Y N N -8.914 44.725 -16.654 -0.344 -0.771 -1.941 C15 L3D 15 L3D C16 C13 C 0 1 Y N N -8.438 43.413 -16.510 -1.649 -1.047 -2.323 C16 L3D 16 L3D C17 C14 C 0 1 Y N N -8.101 42.917 -15.215 -2.621 -1.293 -1.378 C17 L3D 17 L3D C18 C15 C 0 1 Y N N -8.243 43.738 -14.097 -2.283 -1.263 -0.009 C18 L3D 18 L3D C19 C16 C 0 1 Y N N -8.719 45.056 -14.239 -0.957 -0.984 0.394 C19 L3D 19 L3D N20 N1 N 0 1 Y N N -8.866 45.867 -13.184 -0.657 -0.959 1.693 N20 L3D 20 L3D C21 C17 C 0 1 Y N N -8.553 45.429 -11.956 -1.566 -1.195 2.611 C21 L3D 21 L3D C22 C18 C 0 1 Y N N -8.070 44.132 -11.720 -2.889 -1.486 2.280 C22 L3D 22 L3D C23 C19 C 0 1 Y N N -7.907 43.263 -12.825 -3.259 -1.515 0.970 C23 L3D 23 L3D C24 C20 C 0 1 N N N -7.393 41.836 -12.665 -4.668 -1.827 0.544 C24 L3D 24 L3D C25 C21 C 0 1 N N N -7.749 40.948 -13.854 -4.927 -1.174 -0.820 C25 L3D 25 L3D O26 O4 O 0 1 N N N -7.614 41.566 -15.118 -3.901 -1.563 -1.740 O26 L3D 26 L3D C27 C22 C 0 1 Y N N -8.679 48.051 -15.934 2.370 -1.472 -0.069 C27 L3D 27 L3D C28 C23 C 0 1 Y N N -9.168 49.327 -16.070 3.694 -1.134 0.301 C28 L3D 28 L3D C29 C24 C 0 1 Y N N -8.289 50.401 -16.326 4.645 -2.159 0.443 C29 L3D 29 L3D C30 C25 C 0 1 Y N N -6.925 50.166 -16.443 4.280 -3.454 0.235 C30 L3D 30 L3D C31 C26 C 0 1 Y N N -6.428 48.875 -16.306 2.973 -3.783 -0.118 C31 L3D 31 L3D C32 C27 C 0 1 Y N N -7.298 47.813 -16.052 2.029 -2.814 -0.280 C32 L3D 32 L3D N33 N2 N 0 1 Y N N -10.480 49.586 -15.963 4.026 0.146 0.499 N33 L3D 33 L3D H1 H1 H 0 1 N N N -12.912 50.149 -15.775 3.353 2.820 1.639 H1 L3D 34 L3D H2 H2 H 0 1 N N N -13.424 48.542 -16.394 4.669 2.614 0.458 H2 L3D 35 L3D H3 H3 H 0 1 N N N -13.227 48.803 -14.628 3.076 3.201 -0.077 H3 L3D 36 L3D H4 H4 H 0 1 N N N -11.371 45.204 -15.364 1.287 2.912 0.323 H4 L3D 37 L3D H5 H5 H 0 1 N N N -12.249 46.796 -12.152 1.374 2.849 -3.320 H5 L3D 38 L3D H6 H6 H 0 1 N N N -12.885 43.453 -16.312 -2.035 3.265 -0.824 H6 L3D 39 L3D H7 H7 H 0 1 N N N -12.245 43.367 -17.988 -1.944 4.637 0.306 H7 L3D 40 L3D H8 H8 H 0 1 N N N -11.255 44.108 -16.685 -0.489 4.111 -0.574 H8 L3D 41 L3D H9 H9 H 0 1 N N N -11.043 46.222 -18.027 -2.983 1.833 0.990 H9 L3D 42 L3D H10 H10 H 0 1 N N N -12.000 45.441 -19.331 -2.113 1.658 2.533 H10 L3D 43 L3D H11 H11 H 0 1 N N N -12.522 47.023 -18.659 -2.892 3.205 2.121 H11 L3D 44 L3D H12 H12 H 0 1 N N N -14.923 44.598 -17.210 -0.722 4.392 2.472 H12 L3D 45 L3D H13 H13 H 0 1 N N N -14.750 46.092 -18.193 0.057 2.846 2.884 H13 L3D 46 L3D H14 H14 H 0 1 N N N -14.229 44.509 -18.864 0.733 3.866 1.592 H14 L3D 47 L3D H15 H15 H 0 1 N N N -9.168 45.102 -17.634 0.403 -0.582 -2.698 H15 L3D 48 L3D H16 H16 H 0 1 N N N -8.327 42.780 -17.378 -1.905 -1.070 -3.372 H16 L3D 49 L3D H17 H17 H 0 1 N N N -8.677 46.098 -11.118 -1.281 -1.164 3.652 H17 L3D 50 L3D H18 H18 H 0 1 N N N -7.829 43.805 -10.719 -3.616 -1.677 3.056 H18 L3D 51 L3D H19 H19 H 0 1 N N N -7.835 41.402 -11.756 -4.795 -2.906 0.462 H19 L3D 52 L3D H20 H20 H 0 1 N N N -6.298 41.865 -12.562 -5.369 -1.431 1.279 H20 L3D 53 L3D H21 H21 H 0 1 N N N -8.795 40.627 -13.740 -5.896 -1.497 -1.199 H21 L3D 54 L3D H22 H22 H 0 1 N N N -7.091 40.067 -13.832 -4.924 -0.089 -0.710 H22 L3D 55 L3D H23 H23 H 0 1 N N N -8.676 51.404 -16.431 5.663 -1.920 0.715 H23 L3D 56 L3D H24 H24 H 0 1 N N N -6.251 50.986 -16.640 5.014 -4.238 0.345 H24 L3D 57 L3D H25 H25 H 0 1 N N N -5.367 48.693 -16.396 2.708 -4.818 -0.278 H25 L3D 58 L3D H26 H26 H 0 1 N N N -6.911 46.810 -15.946 1.019 -3.080 -0.554 H26 L3D 59 # # 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 L3D C11 C09 SING N N 1 L3D C12 C09 SING N N 2 L3D C09 C10 SING N N 3 L3D C09 O08 SING N N 4 L3D C15 C16 DOUB Y N 5 L3D C15 C14 SING Y N 6 L3D C16 C17 SING Y N 7 L3D C30 C29 DOUB Y N 8 L3D C30 C31 SING Y N 9 L3D C29 C28 SING Y N 10 L3D C31 C32 DOUB Y N 11 L3D O08 C04 SING N N 12 L3D C28 N33 DOUB Y N 13 L3D C28 C27 SING Y N 14 L3D C32 C27 SING Y N 15 L3D N33 C02 SING Y N 16 L3D C27 C13 DOUB Y N 17 L3D C02 C01 SING N N 18 L3D C02 C03 DOUB Y N 19 L3D C13 C03 SING Y N 20 L3D C13 C14 SING N N 21 L3D C03 C04 SING N N 22 L3D C14 C19 DOUB Y N 23 L3D C04 C05 SING N N 24 L3D C17 O26 SING N N 25 L3D C17 C18 DOUB Y N 26 L3D O26 C25 SING N N 27 L3D C19 C18 SING Y N 28 L3D C19 N20 SING Y N 29 L3D C18 C23 SING Y N 30 L3D C05 O07 DOUB N N 31 L3D C05 O06 SING N N 32 L3D C25 C24 SING N N 33 L3D N20 C21 DOUB Y N 34 L3D C23 C24 SING N N 35 L3D C23 C22 DOUB Y N 36 L3D C21 C22 SING Y N 37 L3D C01 H1 SING N N 38 L3D C01 H2 SING N N 39 L3D C01 H3 SING N N 40 L3D C04 H4 SING N N 41 L3D O06 H5 SING N N 42 L3D C10 H6 SING N N 43 L3D C10 H7 SING N N 44 L3D C10 H8 SING N N 45 L3D C11 H9 SING N N 46 L3D C11 H10 SING N N 47 L3D C11 H11 SING N N 48 L3D C12 H12 SING N N 49 L3D C12 H13 SING N N 50 L3D C12 H14 SING N N 51 L3D C15 H15 SING N N 52 L3D C16 H16 SING N N 53 L3D C21 H17 SING N N 54 L3D C22 H18 SING N N 55 L3D C24 H19 SING N N 56 L3D C24 H20 SING N N 57 L3D C25 H21 SING N N 58 L3D C25 H22 SING N N 59 L3D C29 H23 SING N N 60 L3D C30 H24 SING N N 61 L3D C31 H25 SING N N 62 L3D C32 H26 SING N N 63 # # 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 L3D SMILES ACDLabs 12.01 "Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5" L3D InChI InChI 1.03 "InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1" L3D InChIKey InChI 1.03 MIXIIJCBELCMCZ-VWLOTQADSA-N L3D SMILES_CANONICAL CACTVS 3.385 "Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O" L3D SMILES CACTVS 3.385 "Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O" L3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C" L3D SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C" # # 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 L3D "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid" L3D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic 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 L3D "Create component" 2019-02-04 RCSB L3D "Initial release" 2019-12-11 RCSB ##