data_SU7 # _chem_comp.id SU7 _chem_comp.name "3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O" _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 242.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SU7 _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 5R9Y _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 SU7 N1 N1 N 0 1 N N N 43.234 122.727 35.329 6.180 1.428 -0.335 N1 SU7 1 SU7 C4 C1 C 0 1 Y N N 50.954 117.386 31.365 -3.240 1.030 -0.902 C4 SU7 2 SU7 C5 C2 C 0 1 Y N N 52.234 117.603 30.842 -4.261 1.837 -0.437 C5 SU7 3 SU7 C6 C3 C 0 1 N N N 49.156 117.843 33.082 -2.027 -1.158 -0.974 C6 SU7 4 SU7 C7 C4 C 0 1 N N N 48.078 118.383 32.104 -0.805 -1.023 -0.062 C7 SU7 5 SU7 C8 C5 C 0 1 N N N 48.416 119.848 31.712 -0.261 0.405 -0.147 C8 SU7 6 SU7 C10 C6 C 0 1 N N N 45.719 119.081 31.994 1.483 -1.896 0.427 C10 SU7 7 SU7 C13 C7 C 0 1 N N N 44.131 120.794 33.835 3.640 1.271 0.238 C13 SU7 8 SU7 N N2 N 0 1 N N N 46.031 120.532 32.186 1.923 -0.495 0.463 N SU7 9 SU7 C C8 C 0 1 Y N N 53.115 118.538 31.442 -5.178 1.339 0.470 C SU7 10 SU7 O O1 O 0 1 N N N 45.768 122.459 33.340 4.006 -1.039 -0.074 O SU7 11 SU7 C1 C9 C 0 1 Y N N 52.705 119.251 32.572 -5.074 0.033 0.911 C1 SU7 12 SU7 C11 C10 C 0 1 N N N 46.675 118.248 32.761 0.275 -2.010 -0.509 C11 SU7 13 SU7 C12 C11 C 0 1 N N N 45.348 121.317 33.108 3.204 -0.171 0.198 C12 SU7 14 SU7 C14 C12 C 0 1 N N N 43.639 121.844 34.693 5.074 1.360 -0.085 C14 SU7 15 SU7 C2 C13 C 0 1 Y N N 51.419 119.019 33.100 -4.054 -0.775 0.444 C2 SU7 16 SU7 C3 C14 C 0 1 Y N N 50.542 118.094 32.512 -3.136 -0.276 -0.461 C3 SU7 17 SU7 C9 C15 C 0 1 N N N 47.470 120.872 32.105 0.940 0.546 0.792 C9 SU7 18 SU7 H1 H1 H 0 1 N N N 50.286 116.681 30.893 -2.527 1.418 -1.614 H1 SU7 19 SU7 H2 H2 H 0 1 N N N 52.555 117.051 29.971 -4.342 2.858 -0.781 H2 SU7 20 SU7 H3 H3 H 0 1 N N N 49.061 118.357 34.050 -1.760 -0.856 -1.986 H3 SU7 21 SU7 H4 H4 H 0 1 N N N 49.010 116.762 33.225 -2.362 -2.196 -0.981 H4 SU7 22 SU7 H5 H5 H 0 1 N N N 48.095 117.767 31.193 -1.094 -1.241 0.966 H5 SU7 23 SU7 H6 H6 H 0 1 N N N 49.384 120.098 32.170 0.050 0.615 -1.171 H6 SU7 24 SU7 H7 H7 H 0 1 N N N 48.508 119.885 30.616 -1.039 1.109 0.148 H7 SU7 25 SU7 H8 H8 H 0 1 N N N 44.697 118.879 32.346 2.293 -2.524 0.056 H8 SU7 26 SU7 H9 H9 H 0 1 N N N 45.795 118.831 30.925 1.200 -2.216 1.430 H9 SU7 27 SU7 H10 H10 H 0 1 N N N 43.355 120.511 33.108 3.067 1.845 -0.490 H10 SU7 28 SU7 H11 H11 H 0 1 N N N 44.405 119.916 34.439 3.467 1.675 1.236 H11 SU7 29 SU7 H12 H12 H 0 1 N N N 54.099 118.699 31.027 -5.975 1.970 0.834 H12 SU7 30 SU7 H13 H13 H 0 1 N N N 53.365 119.970 33.034 -5.790 -0.357 1.620 H13 SU7 31 SU7 H14 H14 H 0 1 N N N 46.718 118.596 33.804 -0.120 -3.025 -0.470 H14 SU7 32 SU7 H15 H15 H 0 1 N N N 46.353 117.196 32.738 0.582 -1.778 -1.528 H15 SU7 33 SU7 H16 H16 H 0 1 N N N 51.101 119.565 33.976 -3.973 -1.796 0.789 H16 SU7 34 SU7 H17 H17 H 0 1 N N N 47.774 121.225 33.102 1.392 1.529 0.662 H17 SU7 35 SU7 H18 H18 H 0 1 N N N 47.566 121.694 31.380 0.613 0.425 1.825 H18 SU7 36 # # 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 SU7 C5 C4 DOUB Y N 1 SU7 C5 C SING Y N 2 SU7 C4 C3 SING Y N 3 SU7 C C1 DOUB Y N 4 SU7 C8 C7 SING N N 5 SU7 C8 C9 SING N N 6 SU7 C10 N SING N N 7 SU7 C10 C11 SING N N 8 SU7 C7 C11 SING N N 9 SU7 C7 C6 SING N N 10 SU7 C9 N SING N N 11 SU7 N C12 SING N N 12 SU7 C3 C6 SING N N 13 SU7 C3 C2 DOUB Y N 14 SU7 C1 C2 SING Y N 15 SU7 C12 O DOUB N N 16 SU7 C12 C13 SING N N 17 SU7 C13 C14 SING N N 18 SU7 C14 N1 TRIP N N 19 SU7 C4 H1 SING N N 20 SU7 C5 H2 SING N N 21 SU7 C6 H3 SING N N 22 SU7 C6 H4 SING N N 23 SU7 C7 H5 SING N N 24 SU7 C8 H6 SING N N 25 SU7 C8 H7 SING N N 26 SU7 C10 H8 SING N N 27 SU7 C10 H9 SING N N 28 SU7 C13 H10 SING N N 29 SU7 C13 H11 SING N N 30 SU7 C H12 SING N N 31 SU7 C1 H13 SING N N 32 SU7 C11 H14 SING N N 33 SU7 C11 H15 SING N N 34 SU7 C2 H16 SING N N 35 SU7 C9 H17 SING N N 36 SU7 C9 H18 SING N N 37 # # 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 SU7 InChI InChI 1.03 "InChI=1S/C15H18N2O/c16-9-6-15(18)17-10-7-14(8-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-8,10-12H2" SU7 InChIKey InChI 1.03 ZCRMYTZFCMQXHR-UHFFFAOYSA-N SU7 SMILES_CANONICAL CACTVS 3.385 "O=C(CC#N)N1CCC(CC1)Cc2ccccc2" SU7 SMILES CACTVS 3.385 "O=C(CC#N)N1CCC(CC1)Cc2ccccc2" SU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N" SU7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N" # _pdbx_chem_comp_identifier.comp_id SU7 _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-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SU7 "Create component" 2020-03-11 RCSB SU7 "Initial release" 2020-07-22 RCSB ##