data_3BX # _chem_comp.id 3BX _chem_comp.name "N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-21 _chem_comp.pdbx_modified_date 2014-09-26 _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 450.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BX _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 4U3D _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 3BX C1 C1 C 0 1 Y N N -25.715 36.985 11.083 5.697 -0.167 -1.741 C1 3BX 1 3BX C2 C2 C 0 1 Y N N -25.087 37.368 9.908 4.330 -0.063 -1.594 C2 3BX 2 3BX C3 C3 C 0 1 Y N N -23.751 37.741 9.944 3.704 -0.637 -0.484 C3 3BX 3 3BX C7 C4 C 0 1 N N N -25.662 36.566 13.562 7.942 -0.952 -0.963 C7 3BX 4 3BX C9 C5 C 0 1 N N N -25.884 38.810 14.463 10.026 0.245 -0.663 C9 3BX 5 3BX C10 C6 C 0 1 N N N -26.912 39.782 15.009 10.656 1.484 -0.021 C10 3BX 6 3BX C12 C7 C 0 1 N N N -28.111 37.988 15.947 9.061 1.392 1.764 C12 3BX 7 3BX C13 C8 C 0 1 N N N -27.123 36.984 15.371 8.415 0.153 1.140 C13 3BX 8 3BX C14 C9 C 0 1 N N N -23.046 38.143 8.778 2.284 -0.533 -0.326 C14 3BX 9 3BX C15 C10 C 0 1 N N N -22.392 38.517 7.847 1.121 -0.449 -0.195 C15 3BX 10 3BX C16 C11 C 0 1 Y N N -21.582 39.016 6.791 -0.299 -0.345 -0.036 C16 3BX 11 3BX C19 C12 C 0 1 Y N N -20.079 40.010 4.695 -3.046 -0.146 0.271 C19 3BX 12 3BX C20 C13 C 0 1 Y N N -21.456 40.029 4.627 -2.431 0.417 -0.840 C20 3BX 13 3BX C21 C14 C 0 1 Y N N -22.194 39.517 5.679 -1.064 0.325 -0.994 C21 3BX 14 3BX C24 C15 C 0 1 N N N -17.233 41.613 3.239 -6.601 0.662 -0.254 C24 3BX 15 3BX C30 C16 C 0 1 N N N -15.788 41.140 3.083 -7.105 -0.756 -0.171 C30 3BX 16 3BX C4 C17 C 0 1 Y N N -23.058 37.736 11.124 4.470 -1.312 0.469 C4 3BX 17 3BX C17 C18 C 0 1 Y N N -20.200 39.045 6.876 -0.923 -0.920 1.075 C17 3BX 18 3BX C5 C19 C 0 1 Y N N -23.695 37.374 12.288 5.836 -1.408 0.309 C5 3BX 19 3BX C18 C20 C 0 1 Y N N -19.443 39.528 5.823 -2.289 -0.818 1.223 C18 3BX 20 3BX C6 C21 C 0 1 Y N N -25.018 36.980 12.273 6.449 -0.837 -0.793 C6 3BX 21 3BX C25 C22 C 0 1 N N N -17.732 42.353 1.990 -6.818 1.364 1.090 C25 3BX 22 3BX C29 C23 C 0 1 N N N -17.375 42.574 4.427 -7.371 1.417 -1.342 C29 3BX 23 3BX C26 C24 C 0 1 N N N -17.024 43.682 1.806 -8.318 1.435 1.384 C26 3BX 24 3BX C28 C25 C 0 1 N N N -16.683 43.895 4.130 -8.851 1.486 -0.954 C28 3BX 25 3BX C23 C26 C 0 1 N N N -18.017 40.322 3.494 -5.109 0.656 -0.594 C23 3BX 26 3BX N8 N1 N 0 1 N N N -26.574 37.555 14.137 8.598 0.193 -0.318 N8 3BX 27 3BX N32 N2 N 0 1 N N N -15.420 40.877 1.790 -6.571 -1.609 0.725 N32 3BX 28 3BX O31 O1 O 0 1 N N N -15.057 40.915 4.052 -7.990 -1.129 -0.911 O31 3BX 29 3BX O27 O2 O 0 1 N N N -17.227 44.513 2.952 -8.979 2.122 0.319 O27 3BX 30 3BX O11 O3 O 0 1 N N N -27.427 39.217 16.224 10.441 1.443 1.393 O11 3BX 31 3BX O33 O4 O 0 1 N N N -14.118 40.346 1.730 -7.045 -2.941 0.803 O33 3BX 32 3BX O22 O5 O 0 1 N N N -19.432 40.596 3.608 -4.392 -0.048 0.422 O22 3BX 33 3BX H1 H1 H 0 1 N N N -26.754 36.690 11.066 6.182 0.272 -2.601 H1 3BX 34 3BX H2 H2 H 0 1 N N N -25.631 37.376 8.975 3.744 0.461 -2.335 H2 3BX 35 3BX H3 H3 H 0 1 N N N -26.230 35.642 13.379 8.290 -1.877 -0.503 H3 3BX 36 3BX H4 H4 H 0 1 N N N -24.866 36.368 14.295 8.187 -0.960 -2.025 H4 3BX 37 3BX H5 H5 H 0 1 N N N -25.108 38.624 15.220 10.137 0.301 -1.746 H5 3BX 38 3BX H6 H6 H 0 1 N N N -25.420 39.227 13.557 10.524 -0.650 -0.292 H6 3BX 39 3BX H7 H7 H 0 1 N N N -26.439 40.754 15.216 11.726 1.496 -0.226 H7 3BX 40 3BX H8 H8 H 0 1 N N N -27.726 39.918 14.282 10.196 2.382 -0.433 H8 3BX 41 3BX H9 H9 H 0 1 N N N -28.916 38.171 15.220 8.554 2.288 1.404 H9 3BX 42 3BX H10 H10 H 0 1 N N N -28.541 37.589 16.877 8.978 1.339 2.850 H10 3BX 43 3BX H11 H11 H 0 1 N N N -27.638 36.037 15.149 8.887 -0.744 1.541 H11 3BX 44 3BX H12 H12 H 0 1 N N N -26.312 36.801 16.092 7.351 0.140 1.374 H12 3BX 45 3BX H13 H13 H 0 1 N N N -21.954 40.440 3.761 -3.023 0.939 -1.577 H13 3BX 46 3BX H14 H14 H 0 1 N N N -23.272 39.514 5.619 -0.586 0.771 -1.854 H14 3BX 47 3BX H15 H15 H 0 1 N N N -22.015 38.015 11.141 3.993 -1.758 1.330 H15 3BX 48 3BX H16 H16 H 0 1 N N N -19.710 38.688 7.770 -0.336 -1.443 1.815 H16 3BX 49 3BX H17 H17 H 0 1 N N N -23.155 37.398 13.223 6.430 -1.929 1.046 H17 3BX 50 3BX H18 H18 H 0 1 N N N -18.365 39.528 5.882 -2.772 -1.255 2.085 H18 3BX 51 3BX H19 H19 H 0 1 N N N -18.812 42.535 2.091 -6.318 0.802 1.879 H19 3BX 52 3BX H20 H20 H 0 1 N N N -17.547 41.725 1.106 -6.406 2.373 1.045 H20 3BX 53 3BX H21 H21 H 0 1 N N N -18.443 42.759 4.617 -6.972 2.427 -1.437 H21 3BX 54 3BX H22 H22 H 0 1 N N N -16.918 42.118 5.318 -7.267 0.893 -2.292 H22 3BX 55 3BX H23 H23 H 0 1 N N N -15.947 43.504 1.672 -8.720 0.426 1.469 H23 3BX 56 3BX H24 H24 H 0 1 N N N -17.426 44.187 0.915 -8.481 1.972 2.318 H24 3BX 57 3BX H25 H25 H 0 1 N N N -15.610 43.711 3.976 -9.396 2.059 -1.704 H25 3BX 58 3BX H26 H26 H 0 1 N N N -16.820 44.572 4.986 -9.259 0.477 -0.900 H26 3BX 59 3BX H27 H27 H 0 1 N N N -17.850 39.627 2.658 -4.957 0.163 -1.554 H27 3BX 60 3BX H28 H28 H 0 1 N N N -17.662 39.863 4.428 -4.745 1.682 -0.650 H28 3BX 61 3BX H30 H30 H 0 1 N N N -16.001 41.041 0.993 -5.863 -1.311 1.317 H30 3BX 62 3BX H31 H31 H 0 1 N N N -13.764 40.275 2.609 -6.602 -3.478 1.475 H31 3BX 63 # 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 3BX O33 N32 SING N N 1 3BX N32 C30 SING N N 2 3BX C26 C25 SING N N 3 3BX C26 O27 SING N N 4 3BX C25 C24 SING N N 5 3BX O27 C28 SING N N 6 3BX C30 C24 SING N N 7 3BX C30 O31 DOUB N N 8 3BX C24 C23 SING N N 9 3BX C24 C29 SING N N 10 3BX C23 O22 SING N N 11 3BX O22 C19 SING N N 12 3BX C28 C29 SING N N 13 3BX C20 C19 DOUB Y N 14 3BX C20 C21 SING Y N 15 3BX C19 C18 SING Y N 16 3BX C21 C16 DOUB Y N 17 3BX C18 C17 DOUB Y N 18 3BX C16 C17 SING Y N 19 3BX C16 C15 SING N N 20 3BX C15 C14 TRIP N N 21 3BX C14 C3 SING N N 22 3BX C2 C3 DOUB Y N 23 3BX C2 C1 SING Y N 24 3BX C3 C4 SING Y N 25 3BX C1 C6 DOUB Y N 26 3BX C4 C5 DOUB Y N 27 3BX C6 C5 SING Y N 28 3BX C6 C7 SING N N 29 3BX C7 N8 SING N N 30 3BX N8 C9 SING N N 31 3BX N8 C13 SING N N 32 3BX C9 C10 SING N N 33 3BX C10 O11 SING N N 34 3BX C13 C12 SING N N 35 3BX C12 O11 SING N N 36 3BX C1 H1 SING N N 37 3BX C2 H2 SING N N 38 3BX C7 H3 SING N N 39 3BX C7 H4 SING N N 40 3BX C9 H5 SING N N 41 3BX C9 H6 SING N N 42 3BX C10 H7 SING N N 43 3BX C10 H8 SING N N 44 3BX C12 H9 SING N N 45 3BX C12 H10 SING N N 46 3BX C13 H11 SING N N 47 3BX C13 H12 SING N N 48 3BX C20 H13 SING N N 49 3BX C21 H14 SING N N 50 3BX C4 H15 SING N N 51 3BX C17 H16 SING N N 52 3BX C5 H17 SING N N 53 3BX C18 H18 SING N N 54 3BX C25 H19 SING N N 55 3BX C25 H20 SING N N 56 3BX C29 H21 SING N N 57 3BX C29 H22 SING N N 58 3BX C26 H23 SING N N 59 3BX C26 H24 SING N N 60 3BX C28 H25 SING N N 61 3BX C28 H26 SING N N 62 3BX C23 H27 SING N N 63 3BX C23 H28 SING N N 64 3BX N32 H30 SING N N 65 3BX O33 H31 SING N N 66 # 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 3BX SMILES ACDLabs 12.01 "O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4" 3BX InChI InChI 1.03 "InChI=1S/C26H30N2O5/c29-25(27-30)26(11-15-31-16-12-26)20-33-24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-28-13-17-32-18-14-28/h3-10,30H,11-20H2,(H,27,29)" 3BX InChIKey InChI 1.03 RGQLOHCHGMQBNF-UHFFFAOYSA-N 3BX SMILES_CANONICAL CACTVS 3.385 "ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3" 3BX SMILES CACTVS 3.385 "ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3" 3BX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO" 3BX SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO" # 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 3BX "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide" 3BX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenoxy]methyl]-N-oxidanyl-oxane-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3BX "Create component" 2014-07-21 RCSB 3BX "Modify descriptor" 2014-09-05 RCSB 3BX "Initial release" 2014-10-01 RCSB #