data_SRJ # _chem_comp.id SRJ _chem_comp.name "(3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 287.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRJ _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 5R9L _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 SRJ C4 C1 C 0 1 N N N 47.638 120.615 31.143 1.039 -4.007 0.678 C4 SRJ 1 SRJ C5 C2 C 0 1 N N N 46.372 120.180 31.830 -0.430 -4.154 0.275 C5 SRJ 2 SRJ C6 C3 C 0 1 N N N 46.247 116.930 32.951 -1.844 -1.047 -0.783 C6 SRJ 3 SRJ C7 C4 C 0 1 N N N 46.114 115.901 34.092 -2.336 -0.039 -1.824 C7 SRJ 4 SRJ C8 C5 C 0 1 N N N 46.508 114.507 33.583 -2.490 1.333 -1.162 C8 SRJ 5 SRJ C10 C6 C 0 1 N N N 45.869 115.135 31.236 -3.008 0.231 1.017 C10 SRJ 6 SRJ C13 C7 C 0 1 Y N N 51.548 116.071 31.843 2.268 0.521 -1.314 C13 SRJ 7 SRJ C15 C8 C 0 1 Y N N 52.762 117.989 32.707 4.300 0.236 -0.080 C15 SRJ 8 SRJ C17 C9 C 0 1 Y N N 50.709 117.274 33.765 2.442 1.370 0.918 C17 SRJ 9 SRJ N N1 N 0 1 N N N 47.690 116.998 32.543 -0.550 -0.608 -0.247 N SRJ 10 SRJ C C10 C 0 1 N N S 49.419 115.238 32.934 0.289 1.686 -0.319 C SRJ 11 SRJ O O1 O 0 1 N N N 49.813 113.979 32.429 0.206 2.968 0.307 O SRJ 12 SRJ C1 C11 C 0 1 N N S 48.190 115.661 32.048 -0.646 0.708 0.394 C1 SRJ 13 SRJ C11 C12 C 0 1 N N N 45.357 116.478 31.775 -2.862 -1.142 0.356 C11 SRJ 14 SRJ C12 C13 C 0 1 Y N N 50.584 116.225 32.837 1.706 1.178 -0.236 C12 SRJ 15 SRJ C14 C14 C 0 1 Y N N 52.630 116.946 31.785 3.565 0.050 -1.236 C14 SRJ 16 SRJ C16 C15 C 0 1 Y N N 51.805 118.163 33.701 3.737 0.894 0.998 C16 SRJ 17 SRJ C2 C16 C 0 1 N N N 47.938 118.076 31.537 0.002 -1.606 0.679 C2 SRJ 18 SRJ C3 C17 C 0 1 N N N 47.682 119.459 32.124 0.341 -2.884 -0.091 C3 SRJ 19 SRJ C9 C18 C 0 1 N N N 47.027 114.617 32.133 -2.079 1.224 0.310 C9 SRJ 20 SRJ O1 O2 O 0 1 N N N 47.390 113.328 31.758 -2.167 2.501 0.945 O1 SRJ 21 SRJ H1 H1 H 0 1 N N N 47.771 120.427 30.067 1.257 -3.836 1.732 H1 SRJ 22 SRJ H2 H2 H 0 1 N N N 48.103 121.576 31.407 1.772 -4.607 0.137 H2 SRJ 23 SRJ H3 H3 H 0 1 N N N 45.914 120.822 32.597 -0.663 -4.850 -0.531 H3 SRJ 24 SRJ H4 H4 H 0 1 N N N 45.582 119.673 31.257 -1.178 -4.080 1.064 H4 SRJ 25 SRJ H5 H5 H 0 1 N N N 45.910 117.915 33.306 -1.730 -2.025 -1.250 H5 SRJ 26 SRJ H6 H6 H 0 1 N N N 46.777 116.188 34.922 -1.612 0.028 -2.636 H6 SRJ 27 SRJ H7 H7 H 0 1 N N N 45.073 115.880 34.445 -3.298 -0.364 -2.220 H7 SRJ 28 SRJ H8 H8 H 0 1 N N N 45.630 113.845 33.609 -1.850 2.057 -1.667 H8 SRJ 29 SRJ H9 H9 H 0 1 N N N 47.299 114.092 34.225 -3.530 1.656 -1.229 H9 SRJ 30 SRJ H10 H10 H 0 1 N N N 45.048 114.403 31.240 -4.040 0.571 0.930 H10 SRJ 31 SRJ H11 H11 H 0 1 N N N 46.235 115.270 30.208 -2.733 0.161 2.070 H11 SRJ 32 SRJ H12 H12 H 0 1 N N N 51.456 115.275 31.119 1.692 0.371 -2.216 H12 SRJ 33 SRJ H13 H13 H 0 1 N N N 53.607 118.659 32.647 5.312 -0.136 -0.018 H13 SRJ 34 SRJ H14 H14 H 0 1 N N N 49.961 117.401 34.533 2.003 1.884 1.760 H14 SRJ 35 SRJ H16 H16 H 0 1 N N N 49.092 115.160 33.981 -0.005 1.773 -1.365 H16 SRJ 36 SRJ H17 H17 H 0 1 N N N 50.559 113.659 32.922 0.454 2.966 1.242 H17 SRJ 37 SRJ H18 H18 H 0 1 N N N 48.517 115.750 31.002 -0.352 0.625 1.441 H18 SRJ 38 SRJ H19 H19 H 0 1 N N N 45.394 117.233 30.975 -3.826 -1.458 -0.043 H19 SRJ 39 SRJ H20 H20 H 0 1 N N N 44.320 116.363 32.123 -2.517 -1.867 1.093 H20 SRJ 40 SRJ H21 H21 H 0 1 N N N 53.378 116.817 31.017 4.005 -0.464 -2.079 H21 SRJ 41 SRJ H22 H22 H 0 1 N N N 51.899 118.968 34.415 4.310 1.035 1.903 H22 SRJ 42 SRJ H23 H23 H 0 1 N N N 47.269 117.923 30.677 0.905 -1.211 1.143 H23 SRJ 43 SRJ H24 H24 H 0 1 N N N 48.984 118.018 31.202 -0.734 -1.831 1.451 H24 SRJ 44 SRJ H25 H25 H 0 1 N N N 48.142 119.665 33.102 0.614 -2.744 -1.137 H25 SRJ 45 SRJ H26 H26 H 0 1 N N N 48.098 113.024 32.314 -3.055 2.885 0.933 H26 SRJ 46 # # 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 SRJ C4 C5 SING N N 1 SRJ C4 C3 SING N N 2 SRJ C10 C11 SING N N 3 SRJ C10 C9 SING N N 4 SRJ C2 C3 SING N N 5 SRJ C2 N SING N N 6 SRJ O1 C9 SING N N 7 SRJ C11 C6 SING N N 8 SRJ C14 C13 DOUB Y N 9 SRJ C14 C15 SING Y N 10 SRJ C5 C3 SING N N 11 SRJ C13 C12 SING Y N 12 SRJ C1 C9 SING N N 13 SRJ C1 N SING N N 14 SRJ C1 C SING N N 15 SRJ C9 C8 SING N N 16 SRJ O C SING N N 17 SRJ N C6 SING N N 18 SRJ C15 C16 DOUB Y N 19 SRJ C12 C SING N N 20 SRJ C12 C17 DOUB Y N 21 SRJ C6 C7 SING N N 22 SRJ C8 C7 SING N N 23 SRJ C16 C17 SING Y N 24 SRJ C4 H1 SING N N 25 SRJ C4 H2 SING N N 26 SRJ C5 H3 SING N N 27 SRJ C5 H4 SING N N 28 SRJ C6 H5 SING N N 29 SRJ C7 H6 SING N N 30 SRJ C7 H7 SING N N 31 SRJ C8 H8 SING N N 32 SRJ C8 H9 SING N N 33 SRJ C10 H10 SING N N 34 SRJ C10 H11 SING N N 35 SRJ C13 H12 SING N N 36 SRJ C15 H13 SING N N 37 SRJ C17 H14 SING N N 38 SRJ C H16 SING N N 39 SRJ O H17 SING N N 40 SRJ C1 H18 SING N N 41 SRJ C11 H19 SING N N 42 SRJ C11 H20 SING N N 43 SRJ C14 H21 SING N N 44 SRJ C16 H22 SING N N 45 SRJ C2 H23 SING N N 46 SRJ C2 H24 SING N N 47 SRJ C3 H25 SING N N 48 SRJ O1 H26 SING N N 49 # # 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 SRJ InChI InChI 1.03 "InChI=1S/C18H25NO2/c20-16(14-4-2-1-3-5-14)17-18(21)10-8-15(9-11-18)19(17)12-13-6-7-13/h1-5,13,15-17,20-21H,6-12H2/t15-,16-,17-,18-/m0/s1" SRJ InChIKey InChI 1.03 DSFDQDMNXHLFAV-XSLAGTTESA-N SRJ SMILES_CANONICAL CACTVS 3.385 "O[C@H]([C@@H]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4" SRJ SMILES CACTVS 3.385 "O[CH]([CH]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4" SRJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H]([C@H]2C3(CCC(N2CC4CC4)CC3)O)O" SRJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(C2C3(CCC(N2CC4CC4)CC3)O)O" # _pdbx_chem_comp_identifier.comp_id SRJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SRJ "Create component" 2020-03-11 RCSB SRJ "Initial release" 2020-07-22 RCSB ##