data_19B # _chem_comp.id 19B _chem_comp.name "4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-26 _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 496.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19B _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 3E93 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 19B O25 O25 O 0 1 N N N 41.000 29.800 36.200 2.601 0.228 0.475 O25 19B 1 19B C22 C22 C 0 1 N N N 40.165 29.484 35.357 2.607 1.428 0.280 C22 19B 2 19B N24 N24 N 0 1 N N N 39.302 28.442 35.536 3.774 2.102 0.265 N24 19B 3 19B C26 C26 C 0 1 Y N N 39.278 27.591 36.647 4.968 1.441 0.568 C26 19B 4 19B C27 C27 C 0 1 Y N N 39.545 27.996 37.989 5.151 0.123 0.174 C27 19B 5 19B C29 C29 C 0 1 Y N N 39.525 27.092 39.083 6.338 -0.530 0.477 C29 19B 6 19B C32 C32 C 0 1 Y N N 39.221 25.745 38.773 7.338 0.138 1.173 C32 19B 7 19B C30 C30 C 0 1 Y N N 38.948 25.335 37.462 7.152 1.450 1.564 C30 19B 8 19B C28 C28 C 0 1 Y N N 38.979 26.253 36.403 5.975 2.105 1.259 C28 19B 9 19B N31 N31 N 0 1 N N N 39.853 27.495 40.396 6.526 -1.857 0.083 N31 19B 10 19B C33 C33 C 0 1 N N N 40.456 28.839 40.599 7.846 -2.349 0.504 C33 19B 11 19B C35 C35 C 0 1 N N N 40.324 29.388 42.034 7.986 -3.820 0.106 C35 19B 12 19B O37 O37 O 0 1 N N N 40.702 28.360 42.918 7.786 -3.949 -1.304 O37 19B 13 19B C36 C36 C 0 1 N N N 39.769 27.296 42.939 6.510 -3.479 -1.749 C36 19B 14 19B C34 C34 C 0 1 N N N 39.728 26.575 41.572 6.354 -2.004 -1.370 C34 19B 15 19B C19 C19 C 0 1 Y N N 40.037 30.331 34.147 1.335 2.145 0.052 C19 19B 16 19B C23 C23 C 0 1 Y N N 38.830 30.545 33.468 1.340 3.524 -0.174 C23 19B 17 19B C20 C20 C 0 1 Y N N 38.800 31.389 32.355 0.152 4.194 -0.387 C20 19B 18 19B C18 C18 C 0 1 Y N N 39.960 32.022 31.908 -1.047 3.508 -0.378 C18 19B 19 19B C21 C21 C 0 1 N N N 39.899 32.934 30.686 -2.338 4.249 -0.612 C21 19B 20 19B C15 C15 C 0 1 Y N N 41.155 31.806 32.598 -1.065 2.131 -0.155 C15 19B 21 19B C17 C17 C 0 1 Y N N 41.202 30.979 33.703 0.128 1.447 0.055 C17 19B 22 19B C12 C12 C 0 1 Y N N 42.386 32.465 32.131 -2.353 1.397 -0.146 C12 19B 23 19B C9 C9 C 0 1 Y N N 43.244 31.767 31.283 -2.711 0.632 0.969 C9 19B 24 19B C4 C4 C 0 1 Y N N 44.402 32.391 30.814 -3.893 -0.048 0.989 C4 19B 25 19B C1 C1 C 0 1 Y N N 44.668 33.720 31.219 -4.755 0.018 -0.109 C1 19B 26 19B C3 C3 C 0 1 Y N N 43.804 34.376 32.051 -4.404 0.785 -1.234 C3 19B 27 19B O8 O8 O 0 1 Y N N 44.309 35.625 32.269 -5.410 0.665 -2.125 O8 19B 28 19B C7 C7 C 0 1 Y N N 42.664 33.778 32.511 -3.203 1.477 -1.243 C7 19B 29 19B C2 C2 C 0 1 Y N N 45.730 34.577 30.916 -6.063 -0.574 -0.404 C2 19B 30 19B N6 N6 N 0 1 Y N N 45.445 35.735 31.593 -6.413 -0.174 -1.588 N6 19B 31 19B C5 C5 C 0 1 N N N 46.938 34.291 30.051 -6.855 -1.480 0.502 C5 19B 32 19B C10 C10 C 0 1 N N N 47.921 33.311 30.736 -7.081 -2.827 -0.191 C10 19B 33 19B C13 C13 C 0 1 N N N 48.943 32.814 29.715 -7.938 -3.721 0.708 C13 19B 34 19B N16 N16 N 0 1 N N N 49.712 33.908 29.101 -9.224 -3.064 0.970 N16 19B 35 19B C14 C14 C 0 1 N N N 48.962 35.139 28.759 -9.036 -1.791 1.678 C14 19B 36 19B C11 C11 C 0 1 N N N 47.779 35.529 29.689 -8.212 -0.839 0.808 C11 19B 37 19B HN24 HN24 H 0 0 N N N 38.631 28.272 34.814 3.785 3.047 0.044 HN24 19B 38 19B H27 H27 H 0 1 N N N 39.772 29.034 38.180 4.372 -0.394 -0.366 H27 19B 39 19B H32 H32 H 0 1 N N N 39.199 25.014 39.568 8.262 -0.370 1.409 H32 19B 40 19B H30 H30 H 0 1 N N N 38.711 24.300 37.265 7.931 1.967 2.105 H30 19B 41 19B H28 H28 H 0 1 N N N 38.771 25.922 35.396 5.834 3.132 1.561 H28 19B 42 19B H33 H33 H 0 1 N N N 41.528 28.767 40.363 8.625 -1.764 0.016 H33 19B 43 19B H33A H33A H 0 0 N N N 39.909 29.533 39.944 7.942 -2.254 1.586 H33A 19B 44 19B H35 H35 H 0 1 N N N 40.980 30.261 42.167 8.984 -4.174 0.365 H35 19B 45 19B H35A H35A H 0 0 N N N 39.290 29.706 42.232 7.241 -4.414 0.635 H35A 19B 46 19B H36 H36 H 0 1 N N N 40.064 26.575 43.716 6.440 -3.586 -2.832 H36 19B 47 19B H36A H36A H 0 0 N N N 38.771 27.706 43.153 5.721 -4.062 -1.273 H36A 19B 48 19B H34 H34 H 0 1 N N N 38.764 26.051 41.493 5.361 -1.658 -1.656 H34 19B 49 19B H34A H34A H 0 0 N N N 40.592 25.895 41.541 7.110 -1.413 -1.887 H34A 19B 50 19B H23 H23 H 0 1 N N N 37.926 30.059 33.804 2.274 4.066 -0.181 H23 19B 51 19B H20 H20 H 0 1 N N N 37.868 31.553 31.835 0.160 5.260 -0.560 H20 19B 52 19B H21 H21 H 0 1 N N N 39.884 33.984 31.012 -2.609 4.184 -1.666 H21 19B 53 19B H21A H21A H 0 0 N N N 40.782 32.759 30.054 -3.127 3.802 -0.006 H21A 19B 54 19B H21B H21B H 0 0 N N N 38.987 32.716 30.111 -2.213 5.295 -0.332 H21B 19B 55 19B H17 H17 H 0 1 N N N 42.135 30.830 34.226 0.119 0.381 0.225 H17 19B 56 19B H9 H9 H 0 1 N N N 43.015 30.753 30.991 -2.046 0.579 1.819 H9 19B 57 19B H4 H4 H 0 1 N N N 45.081 31.869 30.155 -4.162 -0.637 1.853 H4 19B 58 19B H7 H7 H 0 1 N N N 41.988 34.315 33.160 -2.926 2.072 -2.101 H7 19B 59 19B H5 H5 H 0 1 N N N 46.490 33.870 29.139 -6.307 -1.637 1.431 H5 19B 60 19B H10 H10 H 0 1 N N N 48.443 33.828 31.554 -7.594 -2.666 -1.140 H10 19B 61 19B H10A H10A H 0 0 N N N 47.361 32.454 31.140 -6.120 -3.308 -0.373 H10A 19B 62 19B H13 H13 H 0 1 N N N 49.646 32.140 30.227 -8.112 -4.675 0.210 H13 19B 63 19B H13A H13A H 0 0 N N N 48.391 32.303 28.912 -7.418 -3.892 1.650 H13A 19B 64 19B HN16 HN16 H 0 0 N N N 50.425 34.169 29.752 -9.743 -2.929 0.115 HN16 19B 65 19B H14 H14 H 0 1 N N N 49.681 35.971 28.786 -10.008 -1.344 1.886 H14 19B 66 19B H14A H14A H 0 0 N N N 48.505 34.936 27.779 -8.511 -1.972 2.616 H14A 19B 67 19B H11 H11 H 0 1 N N N 47.139 36.258 29.170 -8.059 0.100 1.340 H11 19B 68 19B H11A H11A H 0 0 N N N 48.185 35.964 30.614 -8.742 -0.647 -0.124 H11A 19B 69 # 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 19B O25 C22 DOUB N N 1 19B C22 N24 SING N N 2 19B C22 C19 SING N N 3 19B N24 C26 SING N N 4 19B C26 C27 DOUB Y N 5 19B C26 C28 SING Y N 6 19B C27 C29 SING Y N 7 19B C29 C32 DOUB Y N 8 19B C29 N31 SING N N 9 19B C32 C30 SING Y N 10 19B C30 C28 DOUB Y N 11 19B N31 C33 SING N N 12 19B N31 C34 SING N N 13 19B C33 C35 SING N N 14 19B C35 O37 SING N N 15 19B O37 C36 SING N N 16 19B C36 C34 SING N N 17 19B C19 C23 DOUB Y N 18 19B C19 C17 SING Y N 19 19B C23 C20 SING Y N 20 19B C20 C18 DOUB Y N 21 19B C18 C21 SING N N 22 19B C18 C15 SING Y N 23 19B C15 C17 DOUB Y N 24 19B C15 C12 SING Y N 25 19B C12 C9 DOUB Y N 26 19B C12 C7 SING Y N 27 19B C9 C4 SING Y N 28 19B C4 C1 DOUB Y N 29 19B C1 C3 SING Y N 30 19B C1 C2 SING Y N 31 19B C3 O8 SING Y N 32 19B C3 C7 DOUB Y N 33 19B O8 N6 SING Y N 34 19B C2 N6 DOUB Y N 35 19B C2 C5 SING N N 36 19B C5 C10 SING N N 37 19B C5 C11 SING N N 38 19B C10 C13 SING N N 39 19B C13 N16 SING N N 40 19B N16 C14 SING N N 41 19B C14 C11 SING N N 42 19B N24 HN24 SING N N 43 19B C27 H27 SING N N 44 19B C32 H32 SING N N 45 19B C30 H30 SING N N 46 19B C28 H28 SING N N 47 19B C33 H33 SING N N 48 19B C33 H33A SING N N 49 19B C35 H35 SING N N 50 19B C35 H35A SING N N 51 19B C36 H36 SING N N 52 19B C36 H36A SING N N 53 19B C34 H34 SING N N 54 19B C34 H34A SING N N 55 19B C23 H23 SING N N 56 19B C20 H20 SING N N 57 19B C21 H21 SING N N 58 19B C21 H21A SING N N 59 19B C21 H21B SING N N 60 19B C17 H17 SING N N 61 19B C9 H9 SING N N 62 19B C4 H4 SING N N 63 19B C7 H7 SING N N 64 19B C5 H5 SING N N 65 19B C10 H10 SING N N 66 19B C10 H10A SING N N 67 19B C13 H13 SING N N 68 19B C13 H13A SING N N 69 19B N16 HN16 SING N N 70 19B C14 H14 SING N N 71 19B C14 H14A SING N N 72 19B C11 H11 SING N N 73 19B C11 H11A SING N N 74 # 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 19B SMILES ACDLabs 10.04 "O=C(c4ccc(c(c2ccc1c(noc1c2)C3CCNCC3)c4)C)Nc6cc(N5CCOCC5)ccc6" 19B SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6" 19B SMILES CACTVS 3.341 "Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6" 19B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6" 19B SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6" 19B InChI InChI 1.03 "InChI=1S/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)" 19B InChIKey InChI 1.03 UVUGBBNUQBSROH-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 19B "SYSTEMATIC NAME" ACDLabs 10.04 "4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide" 19B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 19B "Create component" 2008-08-26 PDBJ 19B "Modify aromatic_flag" 2011-06-04 RCSB 19B "Modify descriptor" 2011-06-04 RCSB #