data_3O2 # _chem_comp.id 3O2 _chem_comp.name "N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 F3 N6 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-27 _chem_comp.pdbx_modified_date 2011-08-05 _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 628.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3O2 _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 3O2X _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 3O2 C1 C1 C 0 1 N N N 73.911 84.260 48.675 6.521 -0.882 -0.083 C1 3O2 1 3O2 F1 F1 F 0 1 N N N 74.889 100.626 37.198 -11.040 -1.053 2.318 F1 3O2 2 3O2 N1 N1 N 0 1 N N N 74.990 81.572 48.459 8.797 0.874 0.186 N1 3O2 3 3O2 O1 O1 O 0 1 N N N 75.201 78.242 49.252 10.400 2.389 2.063 O1 3O2 4 3O2 S1 S1 S 0 1 N N N 73.987 85.788 49.619 5.467 -2.184 0.612 S1 3O2 5 3O2 C2 C2 C 0 1 N N N 75.355 82.585 47.435 7.434 1.414 0.276 C2 3O2 6 3O2 F2 F2 F 0 1 N N N 75.914 98.690 37.005 -11.642 -1.757 0.229 F2 3O2 7 3O2 N2 N2 N 0 1 N N N 71.592 84.172 48.026 5.832 -1.445 -2.391 N2 3O2 8 3O2 O2 O2 O 0 1 N N N 72.814 85.873 50.473 5.389 -3.291 -0.276 O2 3O2 9 3O2 C3 C3 C 0 1 N N N 73.619 81.762 49.005 8.855 -0.273 -0.728 C3 3O2 10 3O2 F3 F3 F 0 1 N N N 76.371 100.032 38.701 -13.198 -0.809 1.607 F3 3O2 11 3O2 N3 N3 N 0 1 Y N N 75.824 93.030 42.909 -4.245 0.975 -1.572 N3 3O2 12 3O2 O3 O3 O 0 1 N N N 75.309 85.934 50.197 5.750 -2.371 1.992 O3 3O2 13 3O2 C4 C4 C 0 1 N N N 73.549 83.138 49.639 7.959 -1.395 -0.198 C4 3O2 14 3O2 N4 N4 N 0 1 Y N N 76.535 93.823 43.720 -4.530 2.185 -1.907 N4 3O2 15 3O2 O4 O4 O 0 1 N N N 73.422 90.203 45.770 0.048 0.117 0.541 O4 3O2 16 3O2 C5 C5 C 0 1 N N N 75.272 83.967 48.058 6.496 0.342 0.836 C5 3O2 17 3O2 N5 N5 N 0 1 Y N N 76.447 95.017 43.156 -5.768 2.417 -1.629 N5 3O2 18 3O2 O5 O5 O 0 1 N N N 73.157 84.471 46.380 5.766 0.662 -1.701 O5 3O2 19 3O2 C6 C6 C 0 1 N N N 72.879 84.320 47.568 6.013 -0.499 -1.449 C6 3O2 20 3O2 N6 N6 N 0 1 Y N N 75.259 93.607 41.842 -5.295 0.411 -1.080 N6 3O2 21 3O2 O6 O6 O 0 1 N N N 70.684 84.423 46.973 5.266 -1.100 -3.643 O6 3O2 22 3O2 C7 C7 C 0 1 N N N 75.169 80.205 47.913 9.751 1.917 -0.216 C7 3O2 23 3O2 O7 O7 O 0 1 N N N 74.283 99.024 38.611 -11.536 0.504 0.686 O7 3O2 24 3O2 C8 C8 C 0 1 N N N 75.966 79.389 48.905 9.844 2.975 0.884 C8 3O2 25 3O2 C9 C9 C 0 1 N N N 75.887 77.098 48.757 10.531 3.298 3.158 C9 3O2 26 3O2 C10 C10 C 0 1 Y N N 73.843 87.117 48.450 3.845 -1.495 0.591 C10 3O2 27 3O2 C11 C11 C 0 1 Y N N 73.603 89.159 46.663 1.299 -0.414 0.557 C11 3O2 28 3O2 C12 C12 C 0 1 Y N N 72.615 87.715 48.277 3.035 -1.672 -0.516 C12 3O2 29 3O2 C13 C13 C 0 1 Y N N 74.958 87.524 47.750 3.383 -0.783 1.682 C13 3O2 30 3O2 C14 C14 C 0 1 Y N N 74.833 88.557 46.846 2.112 -0.243 1.668 C14 3O2 31 3O2 C15 C15 C 0 1 Y N N 72.496 88.746 47.373 1.763 -1.132 -0.535 C15 3O2 32 3O2 C16 C16 C 0 1 N N N 74.519 90.190 44.861 -0.733 -0.098 -0.637 C16 3O2 33 3O2 C17 C17 C 0 1 N N N 74.415 91.429 44.012 -2.100 0.568 -0.471 C17 3O2 34 3O2 C18 C18 C 0 1 N N N 75.662 91.619 43.182 -2.936 0.337 -1.731 C18 3O2 35 3O2 C19 C19 C 0 1 Y N N 75.679 94.863 42.030 -6.273 1.295 -1.097 C19 3O2 36 3O2 C20 C20 C 0 1 Y N N 75.344 95.949 41.149 -7.665 1.085 -0.626 C20 3O2 37 3O2 C21 C21 C 0 1 Y N N 74.656 98.000 39.462 -10.262 0.695 0.254 C21 3O2 38 3O2 C22 C22 C 0 1 Y N N 74.981 95.678 39.847 -8.044 -0.146 -0.095 C22 3O2 39 3O2 C23 C23 C 0 1 Y N N 75.363 97.251 41.606 -8.593 2.122 -0.708 C23 3O2 40 3O2 C24 C24 C 0 1 Y N N 75.015 98.283 40.763 -9.885 1.924 -0.269 C24 3O2 41 3O2 C25 C25 C 0 1 Y N N 74.632 96.703 38.999 -9.338 -0.338 0.342 C25 3O2 42 3O2 C26 C26 C 0 1 N N N 75.384 99.572 37.892 -11.856 -0.786 1.213 C26 3O2 43 3O2 H2 H2 H 0 1 N N N 76.380 82.400 47.080 7.430 2.281 0.936 H2 3O2 44 3O2 H2A H2A H 0 1 N N N 74.659 82.520 46.586 7.095 1.711 -0.717 H2A 3O2 45 3O2 HN2 HN2 H 0 1 N N N 71.337 83.925 48.961 6.090 -2.363 -2.212 HN2 3O2 46 3O2 H3 H3 H 0 1 N N N 72.879 81.685 48.195 8.509 0.031 -1.716 H3 3O2 47 3O2 H3A H3A H 0 1 N N N 73.406 80.991 49.760 9.882 -0.631 -0.797 H3A 3O2 48 3O2 H4 H4 H 0 1 N N N 74.256 83.166 50.482 8.313 -1.710 0.784 H4 3O2 49 3O2 H4A H4A H 0 1 N N N 72.520 83.304 49.990 7.990 -2.241 -0.885 H4A 3O2 50 3O2 H5 H5 H 0 1 N N N 75.463 84.713 47.272 5.482 0.738 0.887 H5 3O2 51 3O2 H5A H5A H 0 1 N N N 76.033 84.036 48.850 6.826 0.055 1.834 H5A 3O2 52 3O2 HO6 HO6 H 0 1 N N N 71.166 84.578 46.169 5.176 -1.845 -4.253 HO6 3O2 53 3O2 H7 H7 H 0 1 N N N 74.186 79.738 47.752 10.732 1.470 -0.375 H7 3O2 54 3O2 H7A H7A H 0 1 N N N 75.707 80.255 46.955 9.410 2.383 -1.141 H7A 3O2 55 3O2 H8 H8 H 0 1 N N N 76.171 79.989 49.804 8.847 3.359 1.105 H8 3O2 56 3O2 H8A H8A H 0 1 N N N 76.921 79.080 48.454 10.482 3.793 0.549 H8A 3O2 57 3O2 H9 H9 H 0 1 N N N 75.319 76.191 49.010 10.960 2.777 4.014 H9 3O2 58 3O2 H9A H9A H 0 1 N N N 75.987 77.175 47.664 11.183 4.122 2.870 H9A 3O2 59 3O2 H9B H9B H 0 1 N N N 76.886 77.044 49.214 9.549 3.689 3.425 H9B 3O2 60 3O2 H12 H12 H 0 1 N N N 71.758 87.380 48.842 3.397 -2.231 -1.366 H12 3O2 61 3O2 H13 H13 H 0 1 N N N 75.912 87.043 47.907 4.016 -0.651 2.547 H13 3O2 62 3O2 H14 H14 H 0 1 N N N 75.692 88.894 46.284 1.753 0.317 2.519 H14 3O2 63 3O2 H15 H15 H 0 1 N N N 71.542 89.228 47.221 1.132 -1.267 -1.401 H15 3O2 64 3O2 H16 H16 H 0 1 N N N 75.470 90.188 45.414 -0.220 0.333 -1.497 H16 3O2 65 3O2 H16A H16A H 0 0 N N N 74.476 89.292 44.228 -0.867 -1.169 -0.793 H16A 3O2 66 3O2 H17 H17 H 0 1 N N N 73.549 91.331 43.341 -2.612 0.137 0.389 H17 3O2 67 3O2 H17A H17A H 0 0 N N N 74.285 92.303 44.668 -1.966 1.638 -0.315 H17A 3O2 68 3O2 H18 H18 H 0 1 N N N 75.567 91.066 42.236 -3.070 -0.734 -1.887 H18 3O2 69 3O2 H18A H18A H 0 0 N N N 76.537 91.244 43.734 -2.424 0.768 -2.591 H18A 3O2 70 3O2 H22 H22 H 0 1 N N N 74.971 94.658 39.492 -7.326 -0.950 -0.027 H22 3O2 71 3O2 H23 H23 H 0 1 N N N 75.651 97.461 42.626 -8.300 3.078 -1.114 H23 3O2 72 3O2 H24 H24 H 0 1 N N N 75.023 99.303 41.117 -10.606 2.726 -0.336 H24 3O2 73 3O2 H25 H25 H 0 1 N N N 74.342 96.493 37.980 -9.634 -1.293 0.750 H25 3O2 74 # 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 3O2 C6 C1 SING N N 1 3O2 C5 C1 SING N N 2 3O2 C1 S1 SING N N 3 3O2 C1 C4 SING N N 4 3O2 F1 C26 SING N N 5 3O2 C2 N1 SING N N 6 3O2 C7 N1 SING N N 7 3O2 N1 C3 SING N N 8 3O2 C9 O1 SING N N 9 3O2 C8 O1 SING N N 10 3O2 C10 S1 SING N N 11 3O2 S1 O3 DOUB N N 12 3O2 S1 O2 DOUB N N 13 3O2 C2 C5 SING N N 14 3O2 C2 H2 SING N N 15 3O2 C2 H2A SING N N 16 3O2 F2 C26 SING N N 17 3O2 O6 N2 SING N N 18 3O2 C6 N2 SING N N 19 3O2 N2 HN2 SING N N 20 3O2 C3 C4 SING N N 21 3O2 C3 H3 SING N N 22 3O2 C3 H3A SING N N 23 3O2 C26 F3 SING N N 24 3O2 N6 N3 SING Y N 25 3O2 N3 C18 SING N N 26 3O2 N3 N4 SING Y N 27 3O2 C4 H4 SING N N 28 3O2 C4 H4A SING N N 29 3O2 N5 N4 DOUB Y N 30 3O2 C16 O4 SING N N 31 3O2 O4 C11 SING N N 32 3O2 C5 H5 SING N N 33 3O2 C5 H5A SING N N 34 3O2 C19 N5 SING Y N 35 3O2 O5 C6 DOUB N N 36 3O2 N6 C19 DOUB Y N 37 3O2 O6 HO6 SING N N 38 3O2 C7 C8 SING N N 39 3O2 C7 H7 SING N N 40 3O2 C7 H7A SING N N 41 3O2 C26 O7 SING N N 42 3O2 O7 C21 SING N N 43 3O2 C8 H8 SING N N 44 3O2 C8 H8A SING N N 45 3O2 C9 H9 SING N N 46 3O2 C9 H9A SING N N 47 3O2 C9 H9B SING N N 48 3O2 C13 C10 DOUB Y N 49 3O2 C12 C10 SING Y N 50 3O2 C11 C14 DOUB Y N 51 3O2 C11 C15 SING Y N 52 3O2 C15 C12 DOUB Y N 53 3O2 C12 H12 SING N N 54 3O2 C14 C13 SING Y N 55 3O2 C13 H13 SING N N 56 3O2 C14 H14 SING N N 57 3O2 C15 H15 SING N N 58 3O2 C17 C16 SING N N 59 3O2 C16 H16 SING N N 60 3O2 C16 H16A SING N N 61 3O2 C18 C17 SING N N 62 3O2 C17 H17 SING N N 63 3O2 C17 H17A SING N N 64 3O2 C18 H18 SING N N 65 3O2 C18 H18A SING N N 66 3O2 C20 C19 SING Y N 67 3O2 C22 C20 DOUB Y N 68 3O2 C20 C23 SING Y N 69 3O2 C25 C21 DOUB Y N 70 3O2 C21 C24 SING Y N 71 3O2 C25 C22 SING Y N 72 3O2 C22 H22 SING N N 73 3O2 C24 C23 DOUB Y N 74 3O2 C23 H23 SING N N 75 3O2 C24 H24 SING N N 76 3O2 C25 H25 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 3O2 SMILES ACDLabs 12.01 "O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OCCCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4" 3O2 SMILES_CANONICAL CACTVS 3.370 "COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2" 3O2 SMILES CACTVS 3.370 "COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2" 3O2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F" 3O2 SMILES "OpenEye OEToolkits" 1.7.0 "COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F" 3O2 InChI InChI 1.03 "InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)" 3O2 InChIKey InChI 1.03 MTRATHZFTCSGDT-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 3O2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide" 3O2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[5-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrazol-2-yl]propoxy]phenyl]sulfonyl-piperidine-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 3O2 "Create component" 2010-07-27 RCSB 3O2 "Modify aromatic_flag" 2011-06-04 RCSB 3O2 "Modify descriptor" 2011-06-04 RCSB #