data_GO5 # _chem_comp.id GO5 _chem_comp.name "(1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-29 _chem_comp.pdbx_modified_date 2019-02-22 _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 277.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GO5 _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 6HS1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GO5 C4 C1 C 0 1 N N N -19.449 14.885 -14.676 4.183 -1.219 -0.976 C4 GO5 1 GO5 C5 C2 C 0 1 N N N -20.304 17.492 -12.315 2.421 1.209 0.951 C5 GO5 2 GO5 C6 C3 C 0 1 N N N -20.415 17.829 -13.782 3.181 1.533 -0.319 C6 GO5 3 GO5 C7 C4 C 0 1 N N R -20.840 15.361 -14.295 2.766 -0.717 -1.248 C7 GO5 4 GO5 C8 C5 C 0 1 N N N -21.040 16.812 -14.683 2.800 0.778 -1.576 C8 GO5 5 GO5 N N1 N 0 1 N N N -21.042 15.106 -12.881 1.909 -0.957 -0.085 N GO5 6 GO5 C1 C6 C 0 1 N N S -20.242 16.001 -12.064 2.409 -0.311 1.131 C1 GO5 7 GO5 C2 C7 C 0 1 N N N -18.819 15.752 -12.499 3.818 -0.805 1.454 C2 GO5 8 GO5 C3 C8 C 0 1 N N N -18.384 15.620 -13.913 4.741 -0.519 0.266 C3 GO5 9 GO5 O O1 O 0 1 N N N -19.841 18.794 -14.281 4.058 2.362 -0.330 O GO5 10 GO5 CA C9 C 0 1 N N N -22.449 15.259 -12.380 0.523 -0.557 -0.361 CA GO5 11 GO5 CB C10 C 0 1 N N N -23.286 14.112 -12.856 -0.384 -1.047 0.770 CB GO5 12 GO5 CG C11 C 0 1 Y N N -24.622 14.204 -12.238 -1.806 -0.637 0.486 CG GO5 13 GO5 CD1 C12 C 0 1 Y N N -25.697 14.144 -13.064 -2.278 0.581 0.939 CD1 GO5 14 GO5 CE1 C13 C 0 1 Y N N -26.992 14.213 -12.611 -3.582 0.958 0.680 CE1 GO5 15 GO5 CZ C14 C 0 1 Y N N -27.203 14.372 -11.276 -4.416 0.116 -0.034 CZ GO5 16 GO5 CL1 CL1 CL 0 0 N N N -28.822 14.407 -10.694 -6.054 0.588 -0.360 CL1 GO5 17 GO5 CE2 C15 C 0 1 Y N N -26.129 14.403 -10.436 -3.944 -1.103 -0.487 CE2 GO5 18 GO5 CD2 C16 C 0 1 Y N N -24.835 14.334 -10.902 -2.638 -1.476 -0.232 CD2 GO5 19 GO5 H1 H1 H 0 1 N N N -19.367 13.810 -14.457 4.162 -2.296 -0.807 H1 GO5 20 GO5 H2 H2 H 0 1 N N N -19.297 15.053 -15.752 4.818 -0.998 -1.834 H2 GO5 21 GO5 H3 H3 H 0 1 N N N -19.390 17.955 -11.915 2.916 1.676 1.803 H3 GO5 22 GO5 H4 H4 H 0 1 N N N -21.181 17.901 -11.792 1.399 1.578 0.872 H4 GO5 23 GO5 H5 H5 H 0 1 N N N -21.565 14.761 -14.864 2.359 -1.252 -2.106 H5 GO5 24 GO5 H6 H6 H 0 1 N N N -20.619 16.951 -15.689 1.816 1.102 -1.915 H6 GO5 25 GO5 H7 H7 H 0 1 N N N -22.122 17.006 -14.709 3.538 0.967 -2.355 H7 GO5 26 GO5 H9 H9 H 0 1 N N N -20.363 15.784 -10.992 1.753 -0.565 1.964 H9 GO5 27 GO5 H10 H10 H 0 1 N N N -18.519 14.814 -12.008 4.192 -0.288 2.338 H10 GO5 28 GO5 H11 H11 H 0 1 N N N -18.233 16.586 -12.086 3.793 -1.878 1.645 H11 GO5 29 GO5 H12 H12 H 0 1 N N N -17.440 15.057 -13.959 5.741 -0.897 0.481 H12 GO5 30 GO5 H13 H13 H 0 1 N N N -18.237 16.619 -14.350 4.787 0.556 0.090 H13 GO5 31 GO5 H14 H14 H 0 1 N N N -22.445 15.276 -11.280 0.464 0.529 -0.430 H14 GO5 32 GO5 H15 H15 H 0 1 N N N -22.871 16.201 -12.760 0.198 -0.999 -1.304 H15 GO5 33 GO5 H16 H16 H 0 1 N N N -23.382 14.155 -13.951 -0.326 -2.133 0.838 H16 GO5 34 GO5 H17 H17 H 0 1 N N N -22.810 13.163 -12.567 -0.060 -0.605 1.712 H17 GO5 35 GO5 H18 H18 H 0 1 N N N -25.527 14.037 -14.125 -1.627 1.239 1.497 H18 GO5 36 GO5 H19 H19 H 0 1 N N N -27.823 14.143 -13.298 -3.951 1.909 1.035 H19 GO5 37 GO5 H20 H20 H 0 1 N N N -26.299 14.484 -9.372 -4.594 -1.761 -1.044 H20 GO5 38 GO5 H21 H21 H 0 1 N N N -24.002 14.382 -10.216 -2.267 -2.425 -0.590 H21 GO5 39 # # 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 GO5 C8 C7 SING N N 1 GO5 C8 C6 SING N N 2 GO5 C4 C7 SING N N 3 GO5 C4 C3 SING N N 4 GO5 C7 N SING N N 5 GO5 O C6 DOUB N N 6 GO5 C3 C2 SING N N 7 GO5 C6 C5 SING N N 8 GO5 CD1 CE1 DOUB Y N 9 GO5 CD1 CG SING Y N 10 GO5 N CA SING N N 11 GO5 N C1 SING N N 12 GO5 CB CA SING N N 13 GO5 CB CG SING N N 14 GO5 CE1 CZ SING Y N 15 GO5 C2 C1 SING N N 16 GO5 C5 C1 SING N N 17 GO5 CG CD2 DOUB Y N 18 GO5 CZ CL1 SING N N 19 GO5 CZ CE2 DOUB Y N 20 GO5 CD2 CE2 SING Y N 21 GO5 C4 H1 SING N N 22 GO5 C4 H2 SING N N 23 GO5 C5 H3 SING N N 24 GO5 C5 H4 SING N N 25 GO5 C7 H5 SING N N 26 GO5 C8 H6 SING N N 27 GO5 C8 H7 SING N N 28 GO5 C1 H9 SING N N 29 GO5 C2 H10 SING N N 30 GO5 C2 H11 SING N N 31 GO5 C3 H12 SING N N 32 GO5 C3 H13 SING N N 33 GO5 CA H14 SING N N 34 GO5 CA H15 SING N N 35 GO5 CB H16 SING N N 36 GO5 CB H17 SING N N 37 GO5 CD1 H18 SING N N 38 GO5 CE1 H19 SING N N 39 GO5 CE2 H20 SING N N 40 GO5 CD2 H21 SING N N 41 # # 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 GO5 InChI InChI 1.03 "InChI=1S/C16H20ClNO/c17-13-6-4-12(5-7-13)8-9-18-14-2-1-3-15(18)11-16(19)10-14/h4-7,14-15H,1-3,8-11H2/t14-,15+" GO5 InChIKey InChI 1.03 BILOMABRWULRBP-GASCZTMLSA-N GO5 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CCN2[C@@H]3CCC[C@H]2CC(=O)C3)cc1" GO5 SMILES CACTVS 3.385 "Clc1ccc(CCN2[CH]3CCC[CH]2CC(=O)C3)cc1" GO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCN2[C@@H]3CCC[C@H]2CC(=O)C3)Cl" GO5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCN2C3CCCC2CC(=O)C3)Cl" # _pdbx_chem_comp_identifier.comp_id GO5 _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 "(1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GO5 "Create component" 2018-09-29 EBI GO5 "Initial release" 2019-02-27 RCSB ##