data_SB3 # _chem_comp.id SB3 _chem_comp.name "1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 449.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SB3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FKG _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 SB3 C1 C1 C 0 1 N N N -24.969 27.348 4.271 -0.903 0.247 -0.023 C1 SB3 1 SB3 C2 C2 C 0 1 N N S -25.748 26.054 3.961 -2.081 -0.446 0.609 C2 SB3 2 SB3 C3 C3 C 0 1 N N N -25.387 25.423 2.620 -3.341 0.392 0.401 C3 SB3 3 SB3 C4 C4 C 0 1 N N N -25.789 26.216 1.383 -4.507 -0.245 1.160 C4 SB3 4 SB3 C5 C5 C 0 1 N N N -27.297 26.370 1.388 -4.188 -0.278 2.656 C5 SB3 5 SB3 C6 C6 C 0 1 N N N -27.657 26.983 2.743 -2.936 -1.130 2.888 C6 SB3 6 SB3 N7 N7 N 0 1 N N N -27.202 26.128 3.884 -1.847 -0.609 2.050 N7 SB3 7 SB3 O1 O1 O 0 1 N N N -25.677 28.336 4.779 -0.471 1.267 0.459 O1 SB3 8 SB3 O2 O2 O 0 1 N N N -23.806 27.477 3.993 -0.332 -0.268 -1.123 O2 SB3 9 SB3 C8 C8 C 0 1 N N N -27.948 25.896 4.987 -0.658 -0.282 2.594 C8 SB3 10 SB3 O3 O3 O 0 1 N N N -27.389 25.426 5.980 0.345 -0.298 1.912 O3 SB3 11 SB3 C9 C9 C 0 1 N N N -29.478 26.097 5.056 -0.576 0.100 4.033 C9 SB3 12 SB3 O4 O4 O 0 1 N N N -30.203 25.286 4.468 -1.587 0.233 4.680 O4 SB3 13 SB3 C10 C10 C 0 1 N N N -30.113 27.193 5.925 0.766 0.320 4.679 C10 SB3 14 SB3 C11 C11 C 0 1 N N N -29.618 28.564 5.501 0.570 0.701 6.147 C11 SB3 15 SB3 C12 C12 C 0 1 N N N -30.112 29.007 4.107 1.934 0.924 6.803 C12 SB3 16 SB3 C13 C13 C 0 1 N N N -29.751 27.054 7.448 1.502 1.449 3.954 C13 SB3 17 SB3 C14 C14 C 0 1 N N N -31.654 27.208 5.816 1.591 -0.964 4.590 C14 SB3 18 SB3 C15 C15 C 0 1 N N R -25.134 29.656 4.960 0.803 0.400 -1.733 C15 SB3 19 SB3 C16 C16 C 0 1 N N N -24.594 29.724 6.392 0.803 0.133 -3.239 C16 SB3 20 SB3 C17 C17 C 0 1 N N N -23.713 30.914 6.767 -0.492 0.669 -3.852 C17 SB3 21 SB3 C18 C18 C 0 1 Y N N -22.524 30.557 7.639 -0.492 0.407 -5.336 C18 SB3 22 SB3 C19 C19 C 0 1 Y N N -22.626 30.613 8.956 -1.018 -0.772 -5.829 C19 SB3 23 SB3 C20 C20 C 0 1 Y N N -21.702 30.069 9.721 -1.018 -1.012 -7.190 C20 SB3 24 SB3 C21 C21 C 0 1 Y N N -20.652 29.465 9.179 -0.492 -0.074 -8.058 C21 SB3 25 SB3 C22 C22 C 0 1 Y N N -20.531 29.419 7.866 0.032 1.105 -7.565 C22 SB3 26 SB3 C23 C23 C 0 1 Y N N -21.466 29.972 7.102 0.028 1.348 -6.204 C23 SB3 27 SB3 C24 C24 C 0 1 Y N N -26.281 30.654 4.678 2.080 -0.127 -1.129 C24 SB3 28 SB3 C25 C25 C 0 1 Y N N -26.453 31.088 3.427 2.139 -1.427 -0.665 C25 SB3 29 SB3 C26 C26 C 0 1 Y N N -27.379 31.984 3.136 3.310 -1.911 -0.112 C26 SB3 30 SB3 C27 C27 C 0 1 Y N N -28.156 32.459 4.098 4.421 -1.094 -0.023 C27 SB3 31 SB3 C28 C28 C 0 1 Y N N -28.005 32.038 5.348 4.362 0.206 -0.488 C28 SB3 32 SB3 C29 C29 C 0 1 Y N N -27.075 31.138 5.643 3.193 0.688 -1.045 C29 SB3 33 SB3 H2 H2 H 0 1 N N N -25.434 25.469 4.857 -2.216 -1.426 0.153 H2 SB3 34 SB3 H31 1H3 H 0 1 N N N -24.295 25.198 2.588 -3.579 0.437 -0.660 H31 SB3 35 SB3 H32 2H3 H 0 1 N N N -25.805 24.391 2.561 -3.170 1.400 0.779 H32 SB3 36 SB3 H41 1H4 H 0 1 N N N -25.257 27.193 1.307 -4.662 -1.262 0.799 H41 SB3 37 SB3 H42 2H4 H 0 1 N N N -25.406 25.762 0.438 -5.412 0.339 0.994 H42 SB3 38 SB3 H51 1H5 H 0 1 N N N -27.686 26.951 0.520 -5.028 -0.712 3.198 H51 SB3 39 SB3 H52 2H5 H 0 1 N N N -27.840 25.421 1.171 -4.009 0.735 3.012 H52 SB3 40 SB3 H61 1H6 H 0 1 N N N -27.263 28.022 2.834 -3.142 -2.165 2.617 H61 SB3 41 SB3 H62 2H6 H 0 1 N N N -28.748 27.201 2.811 -2.646 -1.076 3.938 H62 SB3 42 SB3 H111 1H11 H 0 0 N N N -29.877 29.328 6.269 0.046 -0.103 6.664 H111 SB3 43 SB3 H112 2H11 H 0 0 N N N -28.505 28.612 5.555 -0.017 1.616 6.210 H112 SB3 44 SB3 H121 1H12 H 0 0 N N N -29.748 30.014 3.795 1.794 1.195 7.850 H121 SB3 45 SB3 H122 2H12 H 0 0 N N N -29.852 28.242 3.338 2.522 0.009 6.741 H122 SB3 46 SB3 H123 3H12 H 0 0 N N N -31.224 28.958 4.052 2.458 1.729 6.287 H123 SB3 47 SB3 H131 1H13 H 0 0 N N N -30.211 27.849 8.078 0.914 2.365 4.016 H131 SB3 48 SB3 H132 2H13 H 0 0 N N N -30.015 26.040 7.829 2.473 1.609 4.421 H132 SB3 49 SB3 H133 3H13 H 0 0 N N N -28.646 27.020 7.593 1.642 1.179 2.907 H133 SB3 50 SB3 H141 1H14 H 0 0 N N N -32.114 28.003 6.446 1.068 -1.768 5.107 H141 SB3 51 SB3 H142 2H14 H 0 0 N N N -31.981 27.295 4.753 1.732 -1.235 3.544 H142 SB3 52 SB3 H143 3H14 H 0 0 N N N -32.084 26.206 6.052 2.563 -0.805 5.058 H143 SB3 53 SB3 H15 H15 H 0 1 N N N -25.390 29.941 3.913 0.733 1.473 -1.553 H15 SB3 54 SB3 H161 1H16 H 0 0 N N N -25.446 29.658 7.108 1.656 0.635 -3.697 H161 SB3 55 SB3 H162 2H16 H 0 0 N N N -24.050 28.778 6.623 0.874 -0.938 -3.419 H162 SB3 56 SB3 H171 1H17 H 0 0 N N N -23.377 31.454 5.851 -1.344 0.167 -3.394 H171 SB3 57 SB3 H172 2H17 H 0 0 N N N -24.322 31.714 7.247 -0.562 1.742 -3.672 H172 SB3 58 SB3 H19 H19 H 0 1 N N N -23.489 31.118 9.420 -1.428 -1.505 -5.151 H19 SB3 59 SB3 H20 H20 H 0 1 N N N -21.807 30.119 10.817 -1.428 -1.934 -7.576 H20 SB3 60 SB3 H21 H21 H 0 1 N N N -19.881 29.002 9.818 -0.492 -0.262 -9.122 H21 SB3 61 SB3 H22 H22 H 0 1 N N N -19.656 28.923 7.411 0.443 1.839 -8.243 H22 SB3 62 SB3 H23 H23 H 0 1 N N N -21.362 29.945 6.004 0.438 2.269 -5.818 H23 SB3 63 SB3 H25 H25 H 0 1 N N N -25.815 30.697 2.615 1.271 -2.066 -0.735 H25 SB3 64 SB3 H26 H26 H 0 1 N N N -27.502 32.333 2.097 3.356 -2.927 0.250 H26 SB3 65 SB3 H27 H27 H 0 1 N N N -28.930 33.206 3.857 5.336 -1.472 0.409 H27 SB3 66 SB3 H28 H28 H 0 1 N N N -28.654 32.437 6.144 5.230 0.844 -0.418 H28 SB3 67 SB3 H29 H29 H 0 1 N N N -26.962 30.794 6.684 3.146 1.704 -1.408 H29 SB3 68 # 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 SB3 C1 C2 SING N N 1 SB3 C1 O1 DOUB N N 2 SB3 C1 O2 SING N N 3 SB3 C2 C3 SING N N 4 SB3 C2 N7 SING N N 5 SB3 C2 H2 SING N N 6 SB3 C3 C4 SING N N 7 SB3 C3 H31 SING N N 8 SB3 C3 H32 SING N N 9 SB3 C4 C5 SING N N 10 SB3 C4 H41 SING N N 11 SB3 C4 H42 SING N N 12 SB3 C5 C6 SING N N 13 SB3 C5 H51 SING N N 14 SB3 C5 H52 SING N N 15 SB3 C6 N7 SING N N 16 SB3 C6 H61 SING N N 17 SB3 C6 H62 SING N N 18 SB3 N7 C8 SING N N 19 SB3 O2 C15 SING N N 20 SB3 C8 O3 DOUB N N 21 SB3 C8 C9 SING N N 22 SB3 C9 O4 DOUB N N 23 SB3 C9 C10 SING N N 24 SB3 C10 C11 SING N N 25 SB3 C10 C13 SING N N 26 SB3 C10 C14 SING N N 27 SB3 C11 C12 SING N N 28 SB3 C11 H111 SING N N 29 SB3 C11 H112 SING N N 30 SB3 C12 H121 SING N N 31 SB3 C12 H122 SING N N 32 SB3 C12 H123 SING N N 33 SB3 C13 H131 SING N N 34 SB3 C13 H132 SING N N 35 SB3 C13 H133 SING N N 36 SB3 C14 H141 SING N N 37 SB3 C14 H142 SING N N 38 SB3 C14 H143 SING N N 39 SB3 C15 C16 SING N N 40 SB3 C15 C24 SING N N 41 SB3 C15 H15 SING N N 42 SB3 C16 C17 SING N N 43 SB3 C16 H161 SING N N 44 SB3 C16 H162 SING N N 45 SB3 C17 C18 SING N N 46 SB3 C17 H171 SING N N 47 SB3 C17 H172 SING N N 48 SB3 C18 C19 DOUB Y N 49 SB3 C18 C23 SING Y N 50 SB3 C19 C20 SING Y N 51 SB3 C19 H19 SING N N 52 SB3 C20 C21 DOUB Y N 53 SB3 C20 H20 SING N N 54 SB3 C21 C22 SING Y N 55 SB3 C21 H21 SING N N 56 SB3 C22 C23 DOUB Y N 57 SB3 C22 H22 SING N N 58 SB3 C23 H23 SING N N 59 SB3 C24 C25 DOUB Y N 60 SB3 C24 C29 SING Y N 61 SB3 C25 C26 SING Y N 62 SB3 C25 H25 SING N N 63 SB3 C26 C27 DOUB Y N 64 SB3 C26 H26 SING N N 65 SB3 C27 C28 SING Y N 66 SB3 C27 H27 SING N N 67 SB3 C28 C29 DOUB Y N 68 SB3 C28 H28 SING N N 69 SB3 C29 H29 SING N N 70 # 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 SB3 SMILES ACDLabs 10.04 "O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3" SB3 SMILES_CANONICAL CACTVS 3.341 "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3" SB3 SMILES CACTVS 3.341 "CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3" SB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3" SB3 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3" SB3 InChI InChI 1.03 "InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1" SB3 InChIKey InChI 1.03 WQTIHJORCCUQBO-BJKOFHAPSA-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 SB3 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate" SB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SB3 "Create component" 1999-07-08 RCSB SB3 "Modify descriptor" 2011-06-04 RCSB #