data_SX6 # _chem_comp.id SX6 _chem_comp.name "N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 Br N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-13 _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 480.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SX6 _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 3CJ5 _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 SX6 O3 O3 O 0 1 N N N -38.698 70.429 28.548 -5.097 -1.863 -0.525 O3 SX6 1 SX6 C18 C18 C 0 1 N N N -39.326 71.489 28.630 -5.260 -0.664 -0.445 C18 SX6 2 SX6 N3 N3 N 0 1 N N N -40.629 71.597 28.163 -6.503 -0.147 -0.495 N3 SX6 3 SX6 C22 C22 C 0 1 N N N -41.451 70.543 27.528 -6.725 1.305 -0.407 C22 SX6 4 SX6 C21 C21 C 0 1 N N N -42.156 71.057 26.257 -7.787 1.568 0.666 C21 SX6 5 SX6 O4 O4 O 0 1 N N N -42.876 72.287 26.497 -8.939 0.766 0.395 O4 SX6 6 SX6 C20 C20 C 0 1 N N N -42.041 73.323 27.041 -8.696 -0.642 0.445 C20 SX6 7 SX6 C19 C19 C 0 1 N N N -41.437 72.827 28.362 -7.680 -1.018 -0.645 C19 SX6 8 SX6 C17 C17 C 0 1 N N N -38.749 72.763 29.239 -4.071 0.248 -0.285 C17 SX6 9 SX6 C16 C16 C 0 1 N N N -37.246 72.752 29.482 -2.789 -0.586 -0.251 C16 SX6 10 SX6 C15 C15 C 0 1 N N N -36.898 71.842 30.642 -1.600 0.326 -0.091 C15 SX6 11 SX6 O2 O2 O 0 1 N N N -37.453 71.910 31.745 -1.762 1.525 -0.012 O2 SX6 12 SX6 N2 N2 N 0 1 N N N -35.907 70.944 30.289 -0.356 -0.191 -0.036 N2 SX6 13 SX6 C14 C14 C 0 1 Y N N -35.399 69.985 31.186 0.750 0.656 -0.007 C14 SX6 14 SX6 C13 C13 C 0 1 Y N N -36.276 69.108 31.840 0.661 1.937 -0.535 C13 SX6 15 SX6 C12 C12 C 0 1 Y N N -35.803 68.165 32.754 1.757 2.775 -0.506 C12 SX6 16 SX6 C11 C11 C 0 1 Y N N -34.433 68.098 32.997 2.953 2.346 0.049 C11 SX6 17 SX6 BR1 BR1 BR 0 0 N N N -33.761 66.836 34.233 4.446 3.507 0.082 BR1 SX6 18 SX6 C10 C10 C 0 1 Y N N -33.539 68.955 32.360 3.059 1.077 0.578 C10 SX6 19 SX6 C9 C9 C 0 1 Y N N -34.005 69.913 31.459 1.956 0.220 0.560 C9 SX6 20 SX6 C8 C8 C 0 1 N N N -32.974 70.773 30.801 2.061 -1.137 1.129 C8 SX6 21 SX6 O1 O1 O 0 1 N N N -32.123 70.182 30.135 1.274 -1.502 1.981 O1 SX6 22 SX6 N1 N1 N 0 1 N N N -32.915 72.160 30.886 3.030 -1.972 0.705 N1 SX6 23 SX6 C6 C6 C 0 1 N N N -31.880 72.945 30.209 3.918 -1.589 -0.401 C6 SX6 24 SX6 C4 C4 C 0 1 N N S -30.877 73.529 31.195 3.882 -2.689 -1.467 C4 SX6 25 SX6 C5 C5 C 0 1 N N N -29.776 74.294 30.450 4.903 -2.372 -2.562 C5 SX6 26 SX6 C3 C3 C 0 1 N N N -31.602 74.369 32.255 4.229 -4.032 -0.819 C3 SX6 27 SX6 C7 C7 C 0 1 N N N -33.647 72.896 31.927 3.221 -3.282 1.343 C7 SX6 28 SX6 C2 C2 C 0 1 N N R -32.731 73.585 32.939 3.190 -4.365 0.254 C2 SX6 29 SX6 C1 C1 C 0 1 N N N -33.549 74.450 33.896 3.518 -5.723 0.877 C1 SX6 30 SX6 H22 H22 H 0 1 N N N -40.797 69.702 27.253 -5.794 1.802 -0.132 H22 SX6 31 SX6 H22A H22A H 0 0 N N N -42.223 70.229 28.246 -7.072 1.683 -1.369 H22A SX6 32 SX6 H21 H21 H 0 1 N N N -41.396 71.240 25.483 -7.386 1.310 1.646 H21 SX6 33 SX6 H21A H21A H 0 0 N N N -42.881 70.294 25.937 -8.066 2.622 0.652 H21A SX6 34 SX6 H20 H20 H 0 1 N N N -41.235 73.561 26.331 -8.299 -0.908 1.424 H20 SX6 35 SX6 H20A H20A H 0 0 N N N -42.638 74.229 27.220 -9.629 -1.179 0.272 H20A SX6 36 SX6 H19 H19 H 0 1 N N N -42.254 72.605 29.064 -8.123 -0.871 -1.630 H19 SX6 37 SX6 H19A H19A H 0 0 N N N -40.778 73.614 28.758 -7.383 -2.060 -0.528 H19A SX6 38 SX6 H17 H17 H 0 1 N N N -38.966 73.589 28.545 -4.030 0.943 -1.124 H17 SX6 39 SX6 H17A H17A H 0 0 N N N -39.217 72.867 30.229 -4.165 0.808 0.645 H17A SX6 40 SX6 H16 H16 H 0 1 N N N -36.738 72.390 28.576 -2.829 -1.281 0.588 H16 SX6 41 SX6 H16A H16A H 0 0 N N N -36.918 73.774 29.723 -2.695 -1.145 -1.182 H16A SX6 42 SX6 HN2 HN2 H 0 1 N N N -35.537 70.977 29.361 -0.231 -1.153 -0.016 HN2 SX6 43 SX6 H13 H13 H 0 1 N N N -37.335 69.163 31.633 -0.267 2.278 -0.970 H13 SX6 44 SX6 H12 H12 H 0 1 N N N -36.486 67.500 33.263 1.683 3.770 -0.917 H12 SX6 45 SX6 H10 H10 H 0 1 N N N -32.481 68.878 32.564 3.993 0.747 1.009 H10 SX6 46 SX6 H6 H6 H 0 1 N N N -31.344 72.290 29.507 3.577 -0.649 -0.835 H6 SX6 47 SX6 H6A H6A H 0 1 N N N -32.370 73.778 29.684 4.936 -1.473 -0.029 H6A SX6 48 SX6 H4 H4 H 0 1 N N N -30.371 72.717 31.737 2.885 -2.741 -1.902 H4 SX6 49 SX6 H5 H5 H 0 1 N N N -30.094 74.477 29.413 5.900 -2.321 -2.125 H5 SX6 50 SX6 H5A H5A H 0 1 N N N -29.593 75.255 30.953 4.877 -3.155 -3.320 H5A SX6 51 SX6 H5B H5B H 0 1 N N N -28.851 73.698 30.450 4.657 -1.414 -3.021 H5B SX6 52 SX6 H3 H3 H 0 1 N N N -30.873 74.674 33.020 4.228 -4.812 -1.580 H3 SX6 53 SX6 H3A H3A H 0 1 N N N -32.048 75.240 31.753 5.216 -3.971 -0.363 H3A SX6 54 SX6 H7 H7 H 0 1 N N N -34.259 73.667 31.437 4.183 -3.302 1.854 H7 SX6 55 SX6 H7A H7A H 0 1 N N N -34.254 72.164 32.480 2.420 -3.460 2.060 H7A SX6 56 SX6 H2 H2 H 0 1 N N N -32.235 72.806 33.537 2.199 -4.402 -0.198 H2 SX6 57 SX6 H1 H1 H 0 1 N N N -33.746 73.889 34.821 4.509 -5.685 1.330 H1 SX6 58 SX6 H1A H1A H 0 1 N N N -32.987 75.365 34.135 2.778 -5.960 1.642 H1A SX6 59 SX6 H1B H1B H 0 1 N N N -34.504 74.719 33.421 3.501 -6.492 0.105 H1B SX6 60 # 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 SX6 O3 C18 DOUB N N 1 SX6 N3 C18 SING N N 2 SX6 C18 C17 SING N N 3 SX6 C22 N3 SING N N 4 SX6 N3 C19 SING N N 5 SX6 C21 C22 SING N N 6 SX6 C22 H22 SING N N 7 SX6 C22 H22A SING N N 8 SX6 C21 O4 SING N N 9 SX6 C21 H21 SING N N 10 SX6 C21 H21A SING N N 11 SX6 O4 C20 SING N N 12 SX6 C20 C19 SING N N 13 SX6 C20 H20 SING N N 14 SX6 C20 H20A SING N N 15 SX6 C19 H19 SING N N 16 SX6 C19 H19A SING N N 17 SX6 C17 C16 SING N N 18 SX6 C17 H17 SING N N 19 SX6 C17 H17A SING N N 20 SX6 C16 C15 SING N N 21 SX6 C16 H16 SING N N 22 SX6 C16 H16A SING N N 23 SX6 N2 C15 SING N N 24 SX6 C15 O2 DOUB N N 25 SX6 N2 C14 SING N N 26 SX6 N2 HN2 SING N N 27 SX6 C14 C9 DOUB Y N 28 SX6 C14 C13 SING Y N 29 SX6 C13 C12 DOUB Y N 30 SX6 C13 H13 SING N N 31 SX6 C12 C11 SING Y N 32 SX6 C12 H12 SING N N 33 SX6 C10 C11 DOUB Y N 34 SX6 C11 BR1 SING N N 35 SX6 C9 C10 SING Y N 36 SX6 C10 H10 SING N N 37 SX6 C8 C9 SING N N 38 SX6 O1 C8 DOUB N N 39 SX6 C8 N1 SING N N 40 SX6 C6 N1 SING N N 41 SX6 N1 C7 SING N N 42 SX6 C6 C4 SING N N 43 SX6 C6 H6 SING N N 44 SX6 C6 H6A SING N N 45 SX6 C5 C4 SING N N 46 SX6 C4 C3 SING N N 47 SX6 C4 H4 SING N N 48 SX6 C5 H5 SING N N 49 SX6 C5 H5A SING N N 50 SX6 C5 H5B SING N N 51 SX6 C3 C2 SING N N 52 SX6 C3 H3 SING N N 53 SX6 C3 H3A SING N N 54 SX6 C7 C2 SING N N 55 SX6 C7 H7 SING N N 56 SX6 C7 H7A SING N N 57 SX6 C2 C1 SING N N 58 SX6 C2 H2 SING N N 59 SX6 C1 H1 SING N N 60 SX6 C1 H1A SING N N 61 SX6 C1 H1B SING N N 62 # 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 SX6 SMILES ACDLabs 10.04 "O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2" SX6 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3" SX6 SMILES CACTVS 3.341 "C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3" SX6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1C[C@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C" SX6 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C" SX6 InChI InChI 1.03 "InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+" SX6 InChIKey InChI 1.03 DELARNBPJXTDBD-IYBDPMFKSA-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 SX6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide" SX6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]carbonyl-phenyl]-4-morpholin-4-yl-4-oxo-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SX6 "Create component" 2008-03-13 RCSB SX6 "Modify aromatic_flag" 2011-06-04 RCSB SX6 "Modify descriptor" 2011-06-04 RCSB #