data_4VU # _chem_comp.id 4VU _chem_comp.name "(2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-08 _chem_comp.pdbx_modified_date 2015-06-19 _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 188.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VU _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 5BW2 _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 4VU C1 C1 C 0 1 Y N N 39.055 25.472 13.510 3.088 -1.143 0.125 C1 4VU 1 4VU N1 N1 N 0 1 N N N 37.248 23.533 9.933 -1.130 1.005 -0.407 N1 4VU 2 4VU C2 C2 C 0 1 Y N N 38.382 25.037 14.626 3.631 0.113 0.312 C2 4VU 3 4VU N2 N2 N 0 1 Y N N 37.194 24.433 14.601 2.906 1.198 0.113 N2 4VU 4 4VU C4 C3 C 0 1 Y N N 36.674 24.265 13.383 1.647 1.129 -0.271 C4 4VU 5 4VU C5 C4 C 0 1 Y N N 37.260 24.658 12.203 1.036 -0.094 -0.479 C5 4VU 6 4VU C6 C5 C 0 1 Y N N 38.483 25.280 12.275 1.768 -1.255 -0.284 C6 4VU 7 4VU C7 C6 C 0 1 N N R 36.538 24.399 10.916 -0.402 -0.163 -0.922 C7 4VU 8 4VU C9 C7 C 0 1 N N N 36.234 22.976 9.013 -2.529 0.996 -0.859 C9 4VU 9 4VU C10 C8 C 0 1 N N N 36.226 25.695 10.210 -1.044 -1.442 -0.376 C10 4VU 10 4VU C11 C9 C 0 1 N N N 35.369 24.116 8.529 -3.230 -0.250 -0.312 C11 4VU 11 4VU C12 C10 C 0 1 N N N 36.124 25.404 8.734 -2.228 -1.058 0.521 C12 4VU 12 4VU C13 C11 C 0 1 N N N 38.244 24.236 9.090 -1.051 1.073 1.058 C13 4VU 13 4VU C14 C12 C 0 1 N N N 37.502 25.180 8.181 -1.711 -0.171 1.660 C14 4VU 14 4VU H1 H1 H 0 1 N N N 40.016 25.956 13.601 3.686 -2.027 0.290 H1 4VU 15 4VU H3 H3 H 0 1 N N N 38.847 25.195 15.588 4.659 0.209 0.627 H3 4VU 16 4VU H4 H4 H 0 1 N N N 35.712 23.779 13.319 1.085 2.039 -0.424 H4 4VU 17 4VU H5 H5 H 0 1 N N N 38.985 25.612 11.378 1.317 -2.225 -0.439 H5 4VU 18 4VU H6 H6 H 0 1 N N N 35.581 23.915 11.161 -0.447 -0.169 -2.011 H6 4VU 19 4VU H17 H7 H 0 1 N N N 35.615 22.236 9.542 -3.035 1.889 -0.492 H17 4VU 20 4VU H16 H8 H 0 1 N N N 36.730 22.494 8.158 -2.559 0.983 -1.948 H16 4VU 21 4VU H8 H9 H 0 1 N N N 37.030 26.423 10.393 -1.397 -2.055 -1.205 H8 4VU 22 4VU H7 H10 H 0 1 N N N 35.272 26.101 10.578 -0.309 -2.000 0.204 H7 4VU 23 4VU H10 H11 H 0 1 N N N 34.430 24.140 9.102 -4.069 0.050 0.316 H10 4VU 24 4VU H11 H12 H 0 1 N N N 35.143 23.984 7.461 -3.592 -0.859 -1.141 H11 4VU 25 4VU H9 H13 H 0 1 N N N 35.625 26.233 8.210 -2.705 -1.955 0.915 H9 4VU 26 4VU H12 H14 H 0 1 N N N 38.807 23.506 8.490 -0.006 1.115 1.365 H12 4VU 27 4VU H13 H15 H 0 1 N N N 38.940 24.801 9.727 -1.569 1.965 1.409 H13 4VU 28 4VU H15 H16 H 0 1 N N N 37.429 24.743 7.174 -2.544 0.129 2.296 H15 4VU 29 4VU H14 H17 H 0 1 N N N 38.039 26.139 8.127 -0.979 -0.723 2.250 H14 4VU 30 # 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 4VU C14 C12 SING N N 1 4VU C14 C13 SING N N 2 4VU C11 C12 SING N N 3 4VU C11 C9 SING N N 4 4VU C12 C10 SING N N 5 4VU C9 N1 SING N N 6 4VU C13 N1 SING N N 7 4VU N1 C7 SING N N 8 4VU C10 C7 SING N N 9 4VU C7 C5 SING N N 10 4VU C5 C6 DOUB Y N 11 4VU C5 C4 SING Y N 12 4VU C6 C1 SING Y N 13 4VU C4 N2 DOUB Y N 14 4VU C1 C2 DOUB Y N 15 4VU N2 C2 SING Y N 16 4VU C1 H1 SING N N 17 4VU C2 H3 SING N N 18 4VU C4 H4 SING N N 19 4VU C6 H5 SING N N 20 4VU C7 H6 SING N N 21 4VU C9 H17 SING N N 22 4VU C9 H16 SING N N 23 4VU C10 H8 SING N N 24 4VU C10 H7 SING N N 25 4VU C11 H10 SING N N 26 4VU C11 H11 SING N N 27 4VU C12 H9 SING N N 28 4VU C13 H12 SING N N 29 4VU C13 H13 SING N N 30 4VU C14 H15 SING N N 31 4VU C14 H14 SING N N 32 # 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 4VU SMILES ACDLabs 12.01 "c1cncc(c1)C2N3CCC(C2)CC3" 4VU InChI InChI 1.03 "InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/t12-/m1/s1" 4VU InChIKey InChI 1.03 YJYPZLAZNIGNRP-GFCCVEGCSA-N 4VU SMILES_CANONICAL CACTVS 3.385 "C1CN2CCC1C[C@@H]2c3cccnc3" 4VU SMILES CACTVS 3.385 "C1CN2CCC1C[CH]2c3cccnc3" 4VU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)[C@H]2CC3CCN2CC3" 4VU SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C2CC3CCN2CC3" # 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 4VU "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane" 4VU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-pyridin-3-yl-1-azabicyclo[2.2.2]octane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4VU "Create component" 2015-06-08 RCSB 4VU "Initial release" 2015-06-24 RCSB #