data_EVU # _chem_comp.id EVU _chem_comp.name "4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-06 _chem_comp.pdbx_modified_date 2020-04-24 _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 281.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVU _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 6LUR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EVU N1 N1 N 0 1 N N N 50.464 -16.266 -93.390 -1.397 0.414 0.240 N1 EVU 1 EVU N3 N2 N 0 1 N N N 47.277 -10.051 -92.245 4.957 1.552 0.661 N3 EVU 2 EVU C4 C1 C 0 1 N N N 52.779 -15.430 -93.164 -1.448 2.307 1.778 C4 EVU 3 EVU C5 C2 C 0 1 N N N 51.885 -16.564 -93.624 -1.923 0.873 1.535 C5 EVU 4 EVU C6 C3 C 0 1 Y N N 48.478 -13.885 -93.883 1.941 -1.735 0.599 C6 EVU 5 EVU C7 C4 C 0 1 Y N N 47.760 -15.048 -93.574 0.911 -1.199 -0.173 C7 EVU 6 EVU C8 C5 C 0 1 Y N N 46.698 -14.932 -92.676 1.165 -0.109 -1.003 C8 EVU 7 EVU C10 C6 C 0 1 Y N N 47.056 -12.553 -92.443 3.451 -0.102 -0.289 C10 EVU 8 EVU C13 C7 C 0 1 Y N N 47.107 -17.146 -94.740 -0.624 -3.161 -0.256 C13 EVU 9 EVU C15 C8 C 0 1 Y N N 48.641 -18.957 -95.122 -2.993 -2.886 -0.006 C15 EVU 10 EVU C17 C9 C 0 1 N N N 46.618 -11.276 -91.761 4.833 0.495 -0.352 C17 EVU 11 EVU C1 C10 C 0 1 Y N N 49.438 -16.975 -94.008 -1.562 -0.964 0.094 C1 EVU 12 EVU C2 C11 C 0 1 N N N 50.169 -16.029 -91.989 -2.048 1.141 -0.858 C2 EVU 13 EVU C3 C12 C 0 1 N N N 51.150 -15.133 -91.294 -1.991 2.620 -0.599 C3 EVU 14 EVU N2 N3 N 0 1 N N N 52.330 -14.916 -91.874 -1.732 3.133 0.609 N2 EVU 15 EVU O1 O1 O 0 1 N N N 50.856 -14.647 -90.181 -2.187 3.380 -1.523 O1 EVU 16 EVU C9 C13 C 0 1 Y N N 46.355 -13.707 -92.124 2.433 0.434 -1.057 C9 EVU 17 EVU C11 C14 C 0 1 Y N N 48.127 -12.655 -93.330 3.205 -1.184 0.538 C11 EVU 18 EVU C12 C15 C 0 1 Y N N 48.105 -16.386 -94.131 -0.449 -1.787 -0.111 C12 EVU 19 EVU C14 C16 C 0 1 Y N N 47.374 -18.418 -95.223 -1.893 -3.703 -0.202 C14 EVU 20 EVU C16 C17 C 0 1 Y N N 49.661 -18.253 -94.506 -2.832 -1.522 0.140 C16 EVU 21 EVU H1 H1 H 0 1 N N N 46.927 -9.262 -91.740 4.742 1.198 1.581 H1 EVU 22 EVU H2 H2 H 0 1 N N N 48.264 -10.126 -92.104 5.875 1.968 0.639 H2 EVU 23 EVU H4 H4 H 0 1 N N N 53.811 -15.799 -93.067 -1.964 2.718 2.646 H4 EVU 24 EVU H5 H5 H 0 1 N N N 52.747 -14.620 -93.907 -0.374 2.302 1.965 H5 EVU 25 EVU H6 H6 H 0 1 N N N 52.154 -17.476 -93.071 -3.013 0.848 1.517 H6 EVU 26 EVU H7 H7 H 0 1 N N N 52.042 -16.728 -94.700 -1.554 0.226 2.330 H7 EVU 27 EVU H8 H8 H 0 1 N N N 49.317 -13.943 -94.561 1.749 -2.577 1.248 H8 EVU 28 EVU H9 H9 H 0 1 N N N 46.133 -15.812 -92.406 0.372 0.310 -1.604 H9 EVU 29 EVU H10 H10 H 0 1 N N N 46.112 -16.738 -94.837 0.231 -3.801 -0.414 H10 EVU 30 EVU H11 H11 H 0 1 N N N 48.838 -19.938 -95.528 -3.982 -3.318 0.030 H11 EVU 31 EVU H12 H12 H 0 1 N N N 45.534 -11.163 -91.913 5.001 0.919 -1.342 H12 EVU 32 EVU H13 H13 H 0 1 N N N 46.829 -11.374 -90.686 5.574 -0.282 -0.159 H13 EVU 33 EVU H14 H14 H 0 1 N N N 49.173 -15.568 -91.920 -1.536 0.918 -1.794 H14 EVU 34 EVU H15 H15 H 0 1 N N N 50.161 -16.999 -91.470 -3.089 0.827 -0.933 H15 EVU 35 EVU H16 H16 H 0 1 N N N 52.976 -14.340 -91.372 -1.735 4.098 0.712 H16 EVU 36 EVU H17 H17 H 0 1 N N N 45.527 -13.650 -91.433 2.631 1.278 -1.700 H17 EVU 37 EVU H18 H18 H 0 1 N N N 48.690 -11.771 -93.591 4.003 -1.598 1.136 H18 EVU 38 EVU H19 H19 H 0 1 N N N 46.583 -18.993 -95.683 -2.027 -4.768 -0.315 H19 EVU 39 EVU H20 H20 H 0 1 N N N 50.639 -18.701 -94.411 -3.694 -0.890 0.289 H20 EVU 40 # # 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 EVU C14 C15 DOUB Y N 1 EVU C14 C13 SING Y N 2 EVU C15 C16 SING Y N 3 EVU C13 C12 DOUB Y N 4 EVU C16 C1 DOUB Y N 5 EVU C12 C1 SING Y N 6 EVU C12 C7 SING N N 7 EVU C1 N1 SING N N 8 EVU C6 C7 DOUB Y N 9 EVU C6 C11 SING Y N 10 EVU C5 N1 SING N N 11 EVU C5 C4 SING N N 12 EVU C7 C8 SING Y N 13 EVU N1 C2 SING N N 14 EVU C11 C10 DOUB Y N 15 EVU C4 N2 SING N N 16 EVU C8 C9 DOUB Y N 17 EVU C10 C9 SING Y N 18 EVU C10 C17 SING N N 19 EVU N3 C17 SING N N 20 EVU C2 C3 SING N N 21 EVU N2 C3 SING N N 22 EVU C3 O1 DOUB N N 23 EVU N3 H1 SING N N 24 EVU N3 H2 SING N N 25 EVU C4 H4 SING N N 26 EVU C4 H5 SING N N 27 EVU C5 H6 SING N N 28 EVU C5 H7 SING N N 29 EVU C6 H8 SING N N 30 EVU C8 H9 SING N N 31 EVU C13 H10 SING N N 32 EVU C15 H11 SING N N 33 EVU C17 H12 SING N N 34 EVU C17 H13 SING N N 35 EVU C2 H14 SING N N 36 EVU C2 H15 SING N N 37 EVU N2 H16 SING N N 38 EVU C9 H17 SING N N 39 EVU C11 H18 SING N N 40 EVU C14 H19 SING N N 41 EVU C16 H20 SING N N 42 # # 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 EVU InChI InChI 1.03 "InChI=1S/C17H19N3O/c18-11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)20-10-9-19-17(21)12-20/h1-8H,9-12,18H2,(H,19,21)" EVU InChIKey InChI 1.03 PENSDGIWXYUOBB-UHFFFAOYSA-N EVU SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3" EVU SMILES CACTVS 3.385 "NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3" EVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3" EVU SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3" # _pdbx_chem_comp_identifier.comp_id EVU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-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 EVU "Create component" 2020-02-06 PDBJ EVU "Initial release" 2020-04-29 RCSB ##