data_L3Z # _chem_comp.id L3Z _chem_comp.name "8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-19 _chem_comp.pdbx_modified_date 2019-11-15 _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 398.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3Z _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 6S9D _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 L3Z C2 C1 C 0 1 N N N -22.135 -53.561 1.300 0.590 -1.999 0.135 C2 L3Z 1 L3Z C4 C2 C 0 1 Y N N -20.167 -52.155 0.840 2.384 -0.487 0.256 C4 L3Z 2 L3Z C6 C3 C 0 1 Y N N -18.040 -52.256 1.224 4.519 -0.773 -0.065 C6 L3Z 3 L3Z C7 C4 C 0 1 Y N N -16.751 -52.553 1.666 5.815 -1.243 -0.290 C7 L3Z 4 L3Z C8 C5 C 0 1 Y N N -15.684 -51.769 1.269 6.872 -0.360 -0.303 C8 L3Z 5 L3Z C11 C6 C 0 1 Y N N -18.249 -51.154 0.379 4.311 0.601 0.157 C11 L3Z 6 L3Z C15 C7 C 0 1 N N N -22.180 -49.967 -2.321 0.386 3.509 -0.068 C15 L3Z 7 L3Z C16 C8 C 0 1 N N N -22.710 -50.257 -3.734 -1.034 3.370 -0.622 C16 L3Z 8 L3Z C17 C9 C 0 1 N N N -23.325 -51.648 -3.881 -1.867 2.498 0.322 C17 L3Z 9 L3Z C19 C10 C 0 1 Y N N -25.500 -51.944 -2.662 -3.721 1.074 -0.173 C19 L3Z 10 L3Z C21 C11 C 0 1 Y N N -27.626 -51.133 -3.485 -6.004 1.763 0.113 C21 L3Z 11 L3Z C23 C12 C 0 1 Y N N -27.579 -52.567 -1.564 -5.452 -0.564 0.191 C23 L3Z 12 L3Z C24 C13 C 0 1 Y N N -26.176 -52.639 -1.623 -4.104 -0.258 -0.015 C24 L3Z 13 L3Z C27 C14 C 0 1 Y N N -25.458 -55.348 0.770 -2.776 -3.655 -0.206 C27 L3Z 14 L3Z C30 C15 C 0 1 Y N N -24.204 -53.122 -0.129 -1.759 -1.135 0.067 C30 L3Z 15 L3Z O1 O1 O 0 1 N N N -21.556 -54.294 2.079 1.370 -2.919 -0.008 O1 L3Z 16 L3Z N3 N1 N 0 1 N N N -21.490 -52.509 0.728 1.015 -0.723 0.397 N3 L3Z 17 L3Z N5 N2 N 0 1 Y N N -19.234 -52.838 1.435 3.301 -1.376 -0.001 N5 L3Z 18 L3Z C9 C16 C 0 1 Y N N -15.888 -50.679 0.432 6.661 0.993 -0.090 C9 L3Z 19 L3Z C10 C17 C 0 1 Y N N -17.165 -50.367 -0.007 5.389 1.473 0.140 C10 L3Z 20 L3Z N12 N3 N 0 1 Y N N -19.603 -51.132 0.119 2.951 0.753 0.364 N12 L3Z 21 L3Z C13 C18 C 0 1 N N N -20.293 -50.137 -0.712 2.242 2.001 0.652 C13 L3Z 22 L3Z C14 C19 C 0 1 N N N -20.867 -50.707 -2.021 1.199 2.266 -0.436 C14 L3Z 23 L3Z O18 O2 O 0 1 N N N -24.132 -52.000 -2.741 -2.428 1.410 -0.410 O18 L3Z 24 L3Z C20 C20 C 0 1 Y N N -26.249 -51.183 -3.577 -4.677 2.079 -0.103 C20 L3Z 25 L3Z C22 C21 C 0 1 Y N N -28.283 -51.819 -2.484 -6.392 0.442 0.255 C22 L3Z 26 L3Z C25 C22 C 0 1 Y N N -25.474 -53.478 -0.599 -3.123 -1.370 -0.036 C25 L3Z 27 L3Z N26 N4 N 0 1 Y N N -26.056 -54.589 -0.127 -3.579 -2.613 -0.165 N26 L3Z 28 L3Z C28 C23 C 0 1 Y N N -24.197 -55.043 1.271 -1.405 -3.503 -0.117 C28 L3Z 29 L3Z C29 C24 C 0 1 Y N N -23.535 -53.877 0.861 -0.874 -2.217 0.026 C29 L3Z 30 L3Z H1 H1 H 0 1 N N N -16.586 -53.397 2.320 5.988 -2.296 -0.453 H1 L3Z 31 L3Z H2 H2 H 0 1 N N N -14.687 -52.005 1.611 7.873 -0.726 -0.479 H2 L3Z 32 L3Z H3 H3 H 0 1 N N N -22.005 -48.885 -2.225 0.859 4.392 -0.497 H3 L3Z 33 L3Z H4 H4 H 0 1 N N N -22.938 -50.282 -1.589 0.346 3.608 1.017 H4 L3Z 34 L3Z H5 H5 H 0 1 N N N -21.874 -50.169 -4.444 -1.492 4.356 -0.702 H5 L3Z 35 L3Z H6 H6 H 0 1 N N N -23.479 -49.509 -3.978 -0.999 2.905 -1.607 H6 L3Z 36 L3Z H7 H7 H 0 1 N N N -23.955 -51.665 -4.782 -1.224 2.110 1.114 H7 L3Z 37 L3Z H8 H8 H 0 1 N N N -22.516 -52.386 -3.986 -2.659 3.099 0.766 H8 L3Z 38 L3Z H9 H9 H 0 1 N N N -28.192 -50.554 -4.200 -6.743 2.548 0.169 H9 L3Z 39 L3Z H10 H10 H 0 1 N N N -28.110 -53.102 -0.791 -5.754 -1.595 0.303 H10 L3Z 40 L3Z H11 H11 H 0 1 N N N -25.963 -56.234 1.127 -3.194 -4.645 -0.312 H11 L3Z 41 L3Z H12 H12 H 0 1 N N N -23.722 -52.245 -0.535 -1.369 -0.136 0.187 H12 L3Z 42 L3Z H13 H13 H 0 1 N N N -22.052 -51.916 0.151 0.401 -0.022 0.682 H13 L3Z 43 L3Z H14 H14 H 0 1 N N N -15.049 -50.073 0.123 7.498 1.676 -0.104 H14 L3Z 44 L3Z H15 H15 H 0 1 N N N -17.321 -49.513 -0.649 5.231 2.528 0.307 H15 L3Z 45 L3Z H16 H16 H 0 1 N N N -19.577 -49.341 -0.965 1.747 1.923 1.620 H16 L3Z 46 L3Z H17 H17 H 0 1 N N N -21.122 -49.712 -0.127 2.955 2.827 0.678 H17 L3Z 47 L3Z H18 H18 H 0 1 N N N -21.062 -51.783 -1.906 0.532 1.410 -0.523 H18 L3Z 48 L3Z H19 H19 H 0 1 N N N -20.153 -50.549 -2.843 1.701 2.431 -1.389 H19 L3Z 49 L3Z H20 H20 H 0 1 N N N -25.744 -50.634 -4.357 -4.383 3.111 -0.219 H20 L3Z 50 L3Z H21 H21 H 0 1 N N N -29.360 -51.770 -2.420 -7.432 0.200 0.414 H21 L3Z 51 L3Z H22 H22 H 0 1 N N N -23.725 -55.708 1.980 -0.756 -4.365 -0.159 H22 L3Z 52 # # 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 L3Z C17 C16 SING N N 1 L3Z C17 O18 SING N N 2 L3Z C16 C15 SING N N 3 L3Z C20 C21 DOUB Y N 4 L3Z C20 C19 SING Y N 5 L3Z C21 C22 SING Y N 6 L3Z O18 C19 SING N N 7 L3Z C19 C24 DOUB Y N 8 L3Z C22 C23 DOUB Y N 9 L3Z C15 C14 SING N N 10 L3Z C14 C13 SING N N 11 L3Z C24 C23 SING Y N 12 L3Z C24 C25 SING N N 13 L3Z C13 N12 SING N N 14 L3Z C25 C30 DOUB Y N 15 L3Z C25 N26 SING Y N 16 L3Z C30 C29 SING Y N 17 L3Z N26 C27 DOUB Y N 18 L3Z C10 C11 DOUB Y N 19 L3Z C10 C9 SING Y N 20 L3Z N12 C11 SING Y N 21 L3Z N12 C4 SING Y N 22 L3Z C11 C6 SING Y N 23 L3Z C9 C8 DOUB Y N 24 L3Z N3 C4 SING N N 25 L3Z N3 C2 SING N N 26 L3Z C27 C28 SING Y N 27 L3Z C4 N5 DOUB Y N 28 L3Z C29 C28 DOUB Y N 29 L3Z C29 C2 SING N N 30 L3Z C6 N5 SING Y N 31 L3Z C6 C7 DOUB Y N 32 L3Z C8 C7 SING Y N 33 L3Z C2 O1 DOUB N N 34 L3Z C7 H1 SING N N 35 L3Z C8 H2 SING N N 36 L3Z C15 H3 SING N N 37 L3Z C15 H4 SING N N 38 L3Z C16 H5 SING N N 39 L3Z C16 H6 SING N N 40 L3Z C17 H7 SING N N 41 L3Z C17 H8 SING N N 42 L3Z C21 H9 SING N N 43 L3Z C23 H10 SING N N 44 L3Z C27 H11 SING N N 45 L3Z C30 H12 SING N N 46 L3Z N3 H13 SING N N 47 L3Z C9 H14 SING N N 48 L3Z C10 H15 SING N N 49 L3Z C13 H16 SING N N 50 L3Z C13 H17 SING N N 51 L3Z C14 H18 SING N N 52 L3Z C14 H19 SING N N 53 L3Z C20 H20 SING N N 54 L3Z C22 H21 SING N N 55 L3Z C28 H22 SING N N 56 # # 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 L3Z InChI InChI 1.03 "InChI=1S/C24H22N4O2/c29-23-17-12-13-25-20(16-17)18-8-2-5-11-22(18)30-15-7-1-6-14-28-21-10-4-3-9-19(21)26-24(28)27-23/h2-5,8-13,16H,1,6-7,14-15H2,(H,26,27,29)" L3Z InChIKey InChI 1.03 HZCFGMWNKNGYOZ-UHFFFAOYSA-N L3Z SMILES_CANONICAL CACTVS 3.385 O=C1Nc2nc3ccccc3n2CCCCCOc4ccccc4c5cc1ccn5 L3Z SMILES CACTVS 3.385 O=C1Nc2nc3ccccc3n2CCCCCOc4ccccc4c5cc1ccn5 L3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3cc(ccn3)C(=O)Nc4nc5ccccc5n4CCCCCO2" L3Z SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)-c3cc(ccn3)C(=O)Nc4nc5ccccc5n4CCCCCO2" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L3Z "Create component" 2019-07-19 EBI L3Z "Modify name" 2019-07-30 EBI L3Z "Initial release" 2019-11-20 RCSB ##