data_LZR # _chem_comp.id LZR _chem_comp.name "6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 446.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZR _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 2W0V _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 LZR O29 O29 O 0 1 N N N 75.847 34.488 38.741 5.487 -1.687 0.011 O29 LZR 1 LZR C26 C26 C 0 1 N N N 76.718 34.968 39.493 5.142 -0.542 0.259 C26 LZR 2 LZR N28 N28 N 0 1 N N N 76.492 35.035 40.891 5.999 0.472 0.050 N28 LZR 3 LZR C30 C30 C 0 1 N N N 75.228 34.555 41.472 7.337 0.195 -0.478 C30 LZR 4 LZR C31 C31 C 0 1 N N N 74.240 35.703 41.530 7.303 0.244 -2.007 C31 LZR 5 LZR C32 C32 C 0 1 N N N 73.514 35.662 42.663 8.633 0.095 -2.748 C32 LZR 6 LZR C33 C33 C 0 1 N N N 74.486 36.489 42.679 7.617 -1.049 -2.762 C33 LZR 7 LZR C27 C27 C 0 1 N N N 77.419 35.548 41.718 5.635 1.751 0.323 C27 LZR 8 LZR C23 C23 C 0 1 N N N 78.639 36.029 41.252 4.407 2.024 0.816 C23 LZR 9 LZR C19 C19 C 0 1 N N N 78.932 35.998 39.895 3.489 0.983 1.050 C19 LZR 10 LZR C22 C22 C 0 1 N N N 77.916 35.435 38.964 3.845 -0.293 0.757 C22 LZR 11 LZR C20 C20 C 0 1 N N N 78.203 35.390 37.478 2.919 -1.466 0.932 C20 LZR 12 LZR C15 C15 C 0 1 N N N 80.260 36.529 39.395 2.143 1.339 1.626 C15 LZR 13 LZR N12 N12 N 0 1 N N N 80.407 36.303 37.959 1.247 0.180 1.543 N12 LZR 14 LZR C16 C16 C 0 1 N N N 79.220 36.470 37.120 1.792 -1.129 1.907 C16 LZR 15 LZR C7 C7 C 0 1 N N N 81.584 35.840 37.447 -0.055 0.312 1.127 C7 LZR 16 LZR N3 N3 N 0 1 N N N 81.798 35.816 36.109 -0.771 -0.771 0.967 N3 LZR 17 LZR C1 C1 C 0 1 Y N N 82.961 35.368 35.585 -2.063 -0.712 0.558 C1 LZR 18 LZR C2 C2 C 0 1 Y N N 83.964 34.920 36.432 -2.646 0.550 0.299 C2 LZR 19 LZR C5 C5 C 0 1 Y N N 85.162 34.456 35.887 -3.974 0.635 -0.123 C5 LZR 20 LZR C6 C6 C 0 1 N N N 83.735 34.949 37.803 -1.817 1.746 0.488 C6 LZR 21 LZR O11 O11 O 0 1 N N N 84.645 34.525 38.669 -2.263 2.861 0.281 O11 LZR 22 LZR N10 N10 N 0 1 N N N 82.558 35.408 38.281 -0.543 1.567 0.904 N10 LZR 23 LZR C4 C4 C 0 1 Y N N 83.155 35.362 34.205 -2.825 -1.869 0.387 C4 LZR 24 LZR C8 C8 C 0 1 Y N N 84.347 34.897 33.657 -4.138 -1.768 -0.031 C8 LZR 25 LZR O13 O13 O 0 1 N N N 84.547 34.883 32.297 -4.879 -2.894 -0.196 O13 LZR 26 LZR C17 C17 C 0 1 N N N 83.508 34.549 31.376 -4.236 -4.140 0.081 C17 LZR 27 LZR C9 C9 C 0 1 Y N N 85.349 34.450 34.502 -4.712 -0.518 -0.286 C9 LZR 28 LZR O14 O14 O 0 1 N N N 86.518 33.985 33.964 -6.006 -0.440 -0.697 O14 LZR 29 LZR C18 C18 C 0 1 N N N 87.606 34.867 33.700 -6.531 0.867 -0.940 C18 LZR 30 LZR C21 C21 C 0 1 N N N 88.369 35.192 34.976 -7.989 0.754 -1.391 C21 LZR 31 LZR C24 C24 C 0 1 N N N 89.583 34.598 35.016 -8.708 2.010 -1.813 C24 LZR 32 LZR C25 C25 C 0 1 N N N 88.681 34.020 35.703 -9.035 1.534 -0.637 C25 LZR 33 LZR H301 H301 H 0 0 N N N 74.818 33.747 40.848 8.037 0.944 -0.106 H301 LZR 34 LZR H302 H302 H 0 0 N N N 75.409 34.171 42.487 7.658 -0.795 -0.153 H302 LZR 35 LZR H27 H27 H 0 1 N N N 77.211 35.588 42.777 6.332 2.557 0.144 H27 LZR 36 LZR H31 H31 H 0 1 N N N 74.050 35.857 40.458 6.557 0.911 -2.439 H31 LZR 37 LZR H32 H32 H 0 1 N N N 72.442 35.874 42.789 8.762 0.664 -3.669 H32 LZR 38 LZR H33 H33 H 0 1 N N N 75.368 36.554 43.334 7.849 -1.934 -2.170 H33 LZR 39 LZR H23 H23 H 0 1 N N N 79.361 36.428 41.949 4.129 3.044 1.033 H23 LZR 40 LZR H151 H151 H 0 0 N N N 80.311 37.610 39.594 2.261 1.632 2.670 H151 LZR 41 LZR H152 H152 H 0 0 N N N 81.070 36.000 39.919 1.715 2.169 1.064 H152 LZR 42 LZR H201 H201 H 0 0 N N N 78.609 34.403 37.214 2.490 -1.730 -0.035 H201 LZR 43 LZR H202 H202 H 0 0 N N N 77.271 35.566 36.920 3.484 -2.315 1.316 H202 LZR 44 LZR H161 H161 H 0 0 N N N 79.500 36.377 36.060 1.012 -1.888 1.846 H161 LZR 45 LZR H162 H162 H 0 0 N N N 78.782 37.464 37.290 2.185 -1.083 2.923 H162 LZR 46 LZR H10 H10 H 0 1 N N N 82.404 35.429 39.269 0.031 2.338 1.042 H10 LZR 47 LZR H4 H4 H 0 1 N N N 82.372 35.722 33.554 -2.391 -2.838 0.581 H4 LZR 48 LZR H5 H5 H 0 1 N N N 85.947 34.100 36.538 -4.420 1.599 -0.320 H5 LZR 49 LZR H171 H171 H 0 0 N N N 82.553 34.463 31.915 -3.374 -4.258 -0.576 H171 LZR 50 LZR H172 H172 H 0 0 N N N 83.428 35.337 30.612 -3.907 -4.156 1.120 H172 LZR 51 LZR H173 H173 H 0 0 N N N 83.743 33.590 30.891 -4.938 -4.957 -0.090 H173 LZR 52 LZR H181 H181 H 0 0 N N N 88.291 34.385 32.987 -6.479 1.456 -0.024 H181 LZR 53 LZR H182 H182 H 0 0 N N N 87.205 35.803 33.283 -5.946 1.354 -1.720 H182 LZR 54 LZR H21 H21 H 0 1 N N N 87.953 36.191 35.175 -8.276 -0.189 -1.856 H21 LZR 55 LZR H24 H24 H 0 1 N N N 90.612 34.608 34.689 -8.853 2.773 -2.564 H24 LZR 56 LZR H25 H25 H 0 1 N N N 88.376 33.219 36.361 -9.637 1.633 0.254 H25 LZR 57 LZR H34 H34 H 0 1 N N N 73.208 34.845 43.333 9.532 -0.037 -2.147 H34 LZR 58 LZR H35 H35 H 0 1 N N N 74.612 37.560 42.894 7.079 -1.233 -3.691 H35 LZR 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 LZR O29 C26 DOUB N N 1 LZR C26 N28 SING N N 2 LZR C26 C22 SING N N 3 LZR N28 C30 SING N N 4 LZR N28 C27 SING N N 5 LZR C30 C31 SING N N 6 LZR C31 C32 SING N N 7 LZR C31 C33 SING N N 8 LZR C32 C33 SING N N 9 LZR C27 C23 DOUB N N 10 LZR C23 C19 SING N N 11 LZR C19 C22 DOUB N N 12 LZR C19 C15 SING N N 13 LZR C22 C20 SING N N 14 LZR C20 C16 SING N N 15 LZR C15 N12 SING N N 16 LZR N12 C16 SING N N 17 LZR N12 C7 SING N N 18 LZR C7 N3 DOUB N N 19 LZR C7 N10 SING N N 20 LZR N3 C1 SING N N 21 LZR C1 C2 SING Y N 22 LZR C1 C4 DOUB Y N 23 LZR C2 C5 DOUB Y N 24 LZR C2 C6 SING N N 25 LZR C5 C9 SING Y N 26 LZR C6 O11 DOUB N N 27 LZR C6 N10 SING N N 28 LZR C4 C8 SING Y N 29 LZR C8 O13 SING N N 30 LZR C8 C9 DOUB Y N 31 LZR O13 C17 SING N N 32 LZR C9 O14 SING N N 33 LZR O14 C18 SING N N 34 LZR C18 C21 SING N N 35 LZR C21 C24 SING N N 36 LZR C21 C25 SING N N 37 LZR C24 C25 DOUB N N 38 LZR C30 H301 SING N N 39 LZR C30 H302 SING N N 40 LZR C27 H27 SING N N 41 LZR C31 H31 SING N N 42 LZR C32 H32 SING N N 43 LZR C33 H33 SING N N 44 LZR C23 H23 SING N N 45 LZR C15 H151 SING N N 46 LZR C15 H152 SING N N 47 LZR C20 H201 SING N N 48 LZR C20 H202 SING N N 49 LZR C16 H161 SING N N 50 LZR C16 H162 SING N N 51 LZR N10 H10 SING N N 52 LZR C4 H4 SING N N 53 LZR C5 H5 SING N N 54 LZR C17 H171 SING N N 55 LZR C17 H172 SING N N 56 LZR C17 H173 SING N N 57 LZR C18 H181 SING N N 58 LZR C18 H182 SING N N 59 LZR C21 H21 SING N N 60 LZR C24 H24 SING N N 61 LZR C25 H25 SING N N 62 LZR C32 H34 SING N N 63 LZR C33 H35 SING N N 64 # 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 LZR SMILES ACDLabs 10.04 "O=C1N(C=CC5=C1CCN(C4=Nc3cc(OC)c(OCC2C=C2)cc3C(=O)N4)C5)CC6CC6" LZR SMILES_CANONICAL CACTVS 3.352 "COc1cc2N=C(NC(=O)c2cc1OCC3C=C3)N4CCC5=C(C4)C=CN(CC6CC6)C5=O" LZR SMILES CACTVS 3.352 "COc1cc2N=C(NC(=O)c2cc1OCC3C=C3)N4CCC5=C(C4)C=CN(CC6CC6)C5=O" LZR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1cc2c(cc1OCC3C=C3)C(=O)NC(=N2)N4CCC5=C(C4)C=CN(C5=O)CC6CC6" LZR SMILES "OpenEye OEToolkits" 1.6.1 "COc1cc2c(cc1OCC3C=C3)C(=O)NC(=N2)N4CCC5=C(C4)C=CN(C5=O)CC6CC6" LZR InChI InChI 1.03 "InChI=1S/C25H26N4O4/c1-32-21-11-20-19(10-22(21)33-14-16-4-5-16)23(30)27-25(26-20)29-9-7-18-17(13-29)6-8-28(24(18)31)12-15-2-3-15/h4-6,8,10-11,15-16H,2-3,7,9,12-14H2,1H3,(H,26,27,30)" LZR InChIKey InChI 1.03 BVRCGDWCYYETOO-UHFFFAOYSA-N # 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 LZR "SYSTEMATIC NAME" ACDLabs 10.04 "6-(cycloprop-2-en-1-ylmethoxy)-2-[6-(cyclopropylmethyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]-7-methoxyquinazolin-4(3H)-one" LZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-(1-cycloprop-2-enylmethoxy)-2-[6-(cyclopropylmethyl)-5-oxo-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-7-methoxy-3H-quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LZR "Create component" 2008-10-10 EBI LZR "Modify aromatic_flag" 2011-06-04 RCSB LZR "Modify descriptor" 2011-06-04 RCSB #