data_LZS # _chem_comp.id LZS _chem_comp.name "N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C27 H32 F3 N5 O5 S" _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 ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 595.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZS _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 2W0W _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 LZS F85 F85 F 0 1 N N N 65.781 5.243 75.452 65.781 5.243 75.452 F85 LZS 1 LZS C83 C83 C 0 1 N N N 66.397 4.077 75.510 66.397 4.077 75.510 C83 LZS 2 LZS F81 F81 F 0 1 N N N 65.637 3.170 74.920 65.637 3.170 74.920 F81 LZS 3 LZS F83 F83 F 0 1 N N N 67.550 4.161 74.868 67.550 4.161 74.868 F83 LZS 4 LZS C16 C16 C 0 1 N N N 66.610 3.679 76.973 66.610 3.679 76.973 C16 LZS 5 LZS S12 S12 S 0 1 N N N 68.063 4.207 77.614 68.063 4.207 77.614 S12 LZS 6 LZS O18 O18 O 0 1 N N N 68.236 5.618 77.401 68.236 5.618 77.401 O18 LZS 7 LZS O17 O17 O 0 1 N N N 69.135 3.481 76.987 69.135 3.481 76.987 O17 LZS 8 LZS N8 N8 N 0 1 N N N 68.101 3.941 79.190 68.101 3.941 79.190 N8 LZS 9 LZS C3 C3 C 0 1 Y N N 67.249 4.567 80.033 67.249 4.567 80.033 C3 LZS 10 LZS C1 C1 C 0 1 Y N N 67.304 4.341 81.409 67.304 4.341 81.409 C1 LZS 11 LZS C2 C2 C 0 1 Y N N 66.408 5.011 82.239 66.408 5.011 82.239 C2 LZS 12 LZS C6 C6 C 0 1 Y N N 66.439 4.801 83.617 66.439 4.801 83.617 C6 LZS 13 LZS C11 C11 C 0 1 Y N N 67.374 3.923 84.171 67.374 3.923 84.171 C11 LZS 14 LZS O15 O15 O 0 1 N N N 67.430 3.682 85.527 67.430 3.682 85.527 O15 LZS 15 LZS C22 C22 C 0 1 N N N 67.163 4.687 86.505 67.163 4.687 86.505 C22 LZS 16 LZS C9 C9 C 0 1 Y N N 68.265 3.258 83.341 68.265 3.258 83.341 C9 LZS 17 LZS O13 O13 O 0 1 N N N 69.177 2.400 83.894 69.177 2.400 83.894 O13 LZS 18 LZS C19 C19 C 0 1 N N N 68.999 0.990 83.790 68.999 0.990 83.790 C19 LZS 19 LZS C23 C23 C 0 1 N N N 69.979 0.485 82.736 69.979 0.485 82.736 C23 LZS 20 LZS C27 C27 C 0 1 N N N 71.109 -0.287 83.416 71.109 -0.287 83.416 C27 LZS 21 LZS C26 C26 C 0 1 N N N 69.972 -1.039 82.727 69.972 -1.039 82.727 C26 LZS 22 LZS C4 C4 C 0 1 Y N N 68.236 3.463 81.963 68.236 3.463 81.963 C4 LZS 23 LZS N5 N5 N 0 1 Y N N 65.505 5.851 81.697 65.505 5.851 81.697 N5 LZS 24 LZS C10 C10 C 0 1 Y N N 65.466 6.069 80.357 65.466 6.069 80.357 C10 LZS 25 LZS N7 N7 N 0 1 Y N N 66.329 5.425 79.545 66.329 5.425 79.545 N7 LZS 26 LZS N14 N14 N 0 1 N N N 64.521 6.938 79.792 64.521 6.938 79.792 N14 LZS 27 LZS C20 C20 C 0 1 N N N 64.341 6.976 78.341 64.341 6.976 78.341 C20 LZS 28 LZS C24 C24 C 0 1 N N N 64.184 8.416 77.887 64.184 8.416 77.887 C24 LZS 29 LZS C29 C29 C 0 1 N N N 64.144 8.730 76.540 64.144 8.730 76.540 C29 LZS 30 LZS C31 C31 C 0 1 N N N 64.010 10.061 76.134 64.010 10.061 76.134 C31 LZS 31 LZS N32 N32 N 0 1 N N N 63.901 11.112 76.977 63.901 11.112 76.977 N32 LZS 32 LZS C34 C34 C 0 1 N N N 63.752 12.456 76.402 63.752 12.456 76.402 C34 LZS 33 LZS C35 C35 C 0 1 N N N 62.296 12.929 76.398 62.296 12.929 76.398 C35 LZS 34 LZS C37 C37 C 0 1 N N N 61.349 11.957 75.702 61.349 11.957 75.702 C37 LZS 35 LZS C36 C36 C 0 1 N N N 62.180 14.306 75.756 62.180 14.306 75.756 C36 LZS 36 LZS C30 C30 C 0 1 N N N 63.929 10.916 78.379 63.929 10.916 78.379 C30 LZS 37 LZS O33 O33 O 0 1 N N N 63.833 11.883 79.172 63.833 11.883 79.172 O33 LZS 38 LZS C28 C28 C 0 1 N N N 64.071 9.523 78.885 64.071 9.523 78.885 C28 LZS 39 LZS C25 C25 C 0 1 N N N 64.114 9.220 80.371 64.114 9.220 80.371 C25 LZS 40 LZS C21 C21 C 0 1 N N N 63.693 7.777 80.655 63.693 7.777 80.655 C21 LZS 41 LZS H161 H161 H 0 0 N N N 65.796 4.119 77.568 65.796 4.119 77.567 H161 LZS 42 LZS H162 H162 H 0 0 N N N 66.623 2.580 77.009 66.623 2.580 77.009 H162 LZS 43 LZS H8 H8 H 0 1 N N N 67.922 2.964 79.303 67.922 2.964 79.303 H8 LZS 44 LZS H4 H4 H 0 1 N N N 68.934 2.943 81.324 68.934 2.943 81.324 H4 LZS 45 LZS H6 H6 H 0 1 N N N 65.739 5.318 84.257 65.739 5.318 84.257 H6 LZS 46 LZS H221 H221 H 0 0 N N N 67.094 4.222 87.500 67.094 4.222 87.500 H221 LZS 47 LZS H222 H222 H 0 0 N N N 67.977 5.427 86.502 67.977 5.427 86.502 H222 LZS 48 LZS H223 H223 H 0 0 N N N 66.212 5.186 86.267 66.212 5.186 86.267 H223 LZS 49 LZS H191 H191 H 0 0 N N N 69.202 0.509 84.758 69.202 0.509 84.758 H191 LZS 50 LZS H192 H192 H 0 0 N N N 67.964 0.749 83.505 67.964 0.749 83.505 H192 LZS 51 LZS H23 H23 H 0 1 N N N 69.917 1.276 81.974 69.917 1.276 81.974 H23 LZS 52 LZS H271 H271 H 0 0 N N N 72.193 -0.291 83.231 72.193 -0.291 83.231 H271 LZS 53 LZS H272 H272 H 0 0 N N N 71.575 -0.295 84.412 71.575 -0.295 84.412 H272 LZS 54 LZS H261 H261 H 0 0 N N N 69.240 -1.757 83.125 69.240 -1.757 83.125 H261 LZS 55 LZS H262 H262 H 0 0 N N N 69.894 -1.825 81.961 69.894 -1.825 81.961 H262 LZS 56 LZS H201 H201 H 0 0 N N N 65.220 6.531 77.851 65.220 6.531 77.851 H201 LZS 57 LZS H202 H202 H 0 0 N N N 63.441 6.406 78.069 63.441 6.406 78.069 H202 LZS 58 LZS H211 H211 H 0 0 N N N 62.626 7.633 80.428 62.626 7.633 80.428 H211 LZS 59 LZS H212 H212 H 0 0 N N N 63.831 7.520 81.716 63.831 7.520 81.716 H212 LZS 60 LZS H29 H29 H 0 1 N N N 64.216 7.946 75.801 64.216 7.946 75.801 H29 LZS 61 LZS H31 H31 H 0 1 N N N 63.992 10.264 75.073 63.992 10.264 75.073 H31 LZS 62 LZS H341 H341 H 0 0 N N N 64.347 13.161 77.002 64.347 13.161 77.002 H341 LZS 63 LZS H342 H342 H 0 0 N N N 64.097 12.417 75.358 64.097 12.417 75.358 H342 LZS 64 LZS H35 H35 H 0 1 N N N 61.990 12.980 77.453 61.990 12.980 77.453 H35 LZS 65 LZS H371 H371 H 0 0 N N N 61.121 12.327 74.691 61.121 12.327 74.691 H371 LZS 66 LZS H372 H372 H 0 0 N N N 61.825 10.968 75.632 61.826 10.968 75.632 H372 LZS 67 LZS H373 H373 H 0 0 N N N 60.417 11.875 76.281 60.417 11.875 76.281 H373 LZS 68 LZS H361 H361 H 0 0 N N N 62.152 15.076 76.541 62.152 15.076 76.541 H361 LZS 69 LZS H362 H362 H 0 0 N N N 63.048 14.480 75.103 63.048 14.480 75.103 H362 LZS 70 LZS H363 H363 H 0 0 N N N 61.256 14.356 75.161 61.256 14.356 75.161 H363 LZS 71 LZS H251 H251 H 0 0 N N N 65.141 9.369 80.735 65.141 9.369 80.735 H251 LZS 72 LZS H252 H252 H 0 0 N N N 63.414 9.895 80.885 63.414 9.895 80.885 H252 LZS 73 # 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 LZS F85 C83 SING N N 1 LZS C83 F81 SING N N 2 LZS C83 F83 SING N N 3 LZS C83 C16 SING N N 4 LZS C16 S12 SING N N 5 LZS S12 O18 DOUB N N 6 LZS S12 O17 DOUB N N 7 LZS S12 N8 SING N N 8 LZS N8 C3 SING N N 9 LZS C3 C1 SING Y N 10 LZS C3 N7 DOUB Y N 11 LZS C1 C2 DOUB Y N 12 LZS C1 C4 SING Y N 13 LZS C2 C6 SING Y N 14 LZS C2 N5 SING Y N 15 LZS C6 C11 DOUB Y N 16 LZS C11 O15 SING N N 17 LZS C11 C9 SING Y N 18 LZS O15 C22 SING N N 19 LZS C9 O13 SING N N 20 LZS C9 C4 DOUB Y N 21 LZS O13 C19 SING N N 22 LZS C19 C23 SING N N 23 LZS C23 C27 SING N N 24 LZS C23 C26 SING N N 25 LZS C27 C26 SING N N 26 LZS N5 C10 DOUB Y N 27 LZS C10 N7 SING Y N 28 LZS C10 N14 SING N N 29 LZS N14 C20 SING N N 30 LZS N14 C21 SING N N 31 LZS C20 C24 SING N N 32 LZS C24 C29 SING N N 33 LZS C24 C28 DOUB N N 34 LZS C29 C31 DOUB N N 35 LZS C31 N32 SING N N 36 LZS N32 C34 SING N N 37 LZS N32 C30 SING N N 38 LZS C34 C35 SING N N 39 LZS C35 C37 SING N N 40 LZS C35 C36 SING N N 41 LZS C30 O33 DOUB N N 42 LZS C30 C28 SING N N 43 LZS C28 C25 SING N N 44 LZS C25 C21 SING N N 45 LZS C16 H161 SING N N 46 LZS C16 H162 SING N N 47 LZS N8 H8 SING N N 48 LZS C4 H4 SING N N 49 LZS C6 H6 SING N N 50 LZS C22 H221 SING N N 51 LZS C22 H222 SING N N 52 LZS C22 H223 SING N N 53 LZS C19 H191 SING N N 54 LZS C19 H192 SING N N 55 LZS C23 H23 SING N N 56 LZS C27 H271 SING N N 57 LZS C27 H272 SING N N 58 LZS C26 H261 SING N N 59 LZS C26 H262 SING N N 60 LZS C20 H201 SING N N 61 LZS C20 H202 SING N N 62 LZS C21 H211 SING N N 63 LZS C21 H212 SING N N 64 LZS C29 H29 SING N N 65 LZS C31 H31 SING N N 66 LZS C34 H341 SING N N 67 LZS C34 H342 SING N N 68 LZS C35 H35 SING N N 69 LZS C37 H371 SING N N 70 LZS C37 H372 SING N N 71 LZS C37 H373 SING N N 72 LZS C36 H361 SING N N 73 LZS C36 H362 SING N N 74 LZS C36 H363 SING N N 75 LZS C25 H251 SING N N 76 LZS C25 H252 SING N N 77 # 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 LZS SMILES ACDLabs 10.04 "FC(F)(F)CS(=O)(=O)Nc3nc(nc2cc(OC)c(OCC1CC1)cc23)N5CCC4=C(C=CN(C4=O)CC(C)C)C5" LZS SMILES_CANONICAL CACTVS 3.341 "COc1cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O" LZS SMILES CACTVS 3.341 "COc1cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O" LZS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC" LZS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC" LZS InChI InChI 1.03 "InChI=1S/C27H32F3N5O5S/c1-16(2)12-34-8-6-18-13-35(9-7-19(18)25(34)36)26-31-21-11-22(39-3)23(40-14-17-4-5-17)10-20(21)24(32-26)33-41(37,38)15-27(28,29)30/h6,8,10-11,16-17H,4-5,7,9,12-15H2,1-3H3,(H,31,32,33)" LZS InChIKey InChI 1.03 HFFZUKFYGADHSF-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 LZS "SYSTEMATIC NAME" ACDLabs 10.04 "N-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide" LZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4-dihydro-1H-2,6-naphthyridin-2-yl]quinazolin-4-yl]-2,2,2-trifluoro-ethanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LZS "Create component" 2008-10-10 EBI LZS "Modify aromatic_flag" 2011-06-04 RCSB LZS "Modify descriptor" 2011-06-04 RCSB #