data_T4V # _chem_comp.id T4V _chem_comp.name "1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 268.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T4V _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 5REX _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 T4V N1 N1 N 0 1 N N N 8.804 -2.100 22.965 -0.695 -0.035 0.763 N1 T4V 1 T4V C4 C1 C 0 1 N N N 10.038 -2.441 23.683 0.380 0.395 1.668 C4 T4V 2 T4V C5 C2 C 0 1 Y N N 11.122 -1.410 23.482 1.586 0.799 0.859 C5 T4V 3 T4V C6 C3 C 0 1 Y N N 12.141 -1.622 22.588 1.901 2.115 0.712 C6 T4V 4 T4V C7 C4 C 0 1 Y N N 13.144 -0.663 22.368 3.012 2.508 -0.032 C7 T4V 5 T4V C8 C5 C 0 1 Y N N 13.108 0.521 23.027 3.814 1.587 -0.633 C8 T4V 6 T4V C10 C6 C 0 1 Y N N 12.009 2.039 24.628 4.329 -0.761 -1.104 C10 T4V 7 T4V C13 C7 C 0 1 Y N N 10.030 0.150 25.103 2.104 -1.549 0.394 C13 T4V 8 T4V C15 C8 C 0 1 N N N 7.984 -3.286 22.730 -1.267 1.111 0.044 C15 T4V 9 T4V N N2 N 0 1 N N N 6.883 -2.170 20.818 -3.234 -0.271 -0.359 N T4V 10 T4V C C9 C 0 1 N N N 8.344 -3.028 19.156 -5.047 1.044 -1.409 C T4V 11 T4V O O1 O 0 1 N N N 5.982 -3.383 19.123 -5.353 -0.811 0.017 O T4V 12 T4V C1 C10 C 0 1 N N N 6.952 -2.877 19.678 -4.557 -0.079 -0.533 C1 T4V 13 T4V C11 C11 C 0 1 Y N N 10.999 2.306 25.494 4.020 -2.077 -0.947 C11 T4V 14 T4V C12 C12 C 0 1 Y N N 10.007 1.349 25.748 2.909 -2.470 -0.202 C12 T4V 15 T4V C14 C13 C 0 1 Y N N 11.056 -0.168 24.175 2.394 -0.181 0.259 C14 T4V 16 T4V C16 C14 C 0 1 N N N 6.677 -2.915 22.062 -2.252 0.605 -1.015 C16 T4V 17 T4V C2 C15 C 0 1 N N N 7.838 -1.064 20.948 -2.735 -1.361 0.493 C2 T4V 18 T4V C3 C16 C 0 1 N N N 9.104 -1.456 21.684 -1.731 -0.778 1.493 C3 T4V 19 T4V C9 C17 C 0 1 Y N N 12.067 0.806 23.941 3.520 0.219 -0.503 C9 T4V 20 T4V H6 H2 H 0 1 N N N 9.814 -2.513 24.757 0.038 1.244 2.260 H6 T4V 21 T4V H7 H3 H 0 1 N N N 10.402 -3.413 23.318 0.647 -0.427 2.332 H7 T4V 22 T4V H8 H4 H 0 1 N N N 12.173 -2.551 22.039 1.280 2.866 1.178 H8 T4V 23 T4V H9 H5 H 0 1 N N N 13.945 -0.869 21.673 3.240 3.559 -0.133 H9 T4V 24 T4V H10 H6 H 0 1 N N N 13.882 1.254 22.852 4.671 1.906 -1.207 H10 T4V 25 T4V H11 H7 H 0 1 N N N 12.778 2.779 24.462 5.190 -0.472 -1.687 H11 T4V 26 T4V H14 H8 H 0 1 N N N 9.253 -0.573 25.301 1.246 -1.868 0.967 H14 T4V 27 T4V H16 H9 H 0 1 N N N 8.535 -3.982 22.081 -1.790 1.758 0.748 H16 T4V 28 T4V H15 H10 H 0 1 N N N 7.771 -3.773 23.693 -0.468 1.672 -0.441 H15 T4V 29 T4V H H11 H 0 1 N N N 8.329 -3.639 18.241 -5.181 1.943 -0.807 H T4V 30 T4V H20 H12 H 0 1 N N N 8.759 -2.035 18.927 -4.315 1.238 -2.194 H20 T4V 31 T4V H1 H13 H 0 1 N N N 8.969 -3.521 19.915 -5.998 0.764 -1.861 H1 T4V 32 T4V H12 H14 H 0 1 N N N 10.959 3.264 25.992 4.643 -2.829 -1.410 H12 T4V 33 T4V H13 H15 H 0 1 N N N 9.222 1.563 26.458 2.684 -3.521 -0.097 H13 T4V 34 T4V H18 H16 H 0 1 N N N 6.121 -3.837 21.835 -2.764 1.451 -1.473 H18 T4V 35 T4V H17 H17 H 0 1 N N N 6.090 -2.294 22.754 -1.713 0.043 -1.778 H17 T4V 36 T4V H3 H18 H 0 1 N N N 8.112 -0.717 19.941 -3.567 -1.815 1.032 H3 T4V 37 T4V H2 H19 H 0 1 N N N 7.352 -0.245 21.498 -2.246 -2.114 -0.125 H2 T4V 38 T4V H5 H20 H 0 1 N N N 9.679 -2.155 21.059 -1.269 -1.587 2.058 H5 T4V 39 T4V H4 H21 H 0 1 N N N 9.703 -0.553 21.870 -2.248 -0.104 2.176 H4 T4V 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 T4V C1 C SING N N 1 T4V O C1 DOUB N N 2 T4V C1 N SING N N 3 T4V N C2 SING N N 4 T4V C3 C2 SING N N 5 T4V N1 C3 SING N N 6 T4V N1 C4 SING N N 7 T4V C4 C5 SING N N 8 T4V C5 C6 SING Y N 9 T4V C7 C6 DOUB Y N 10 T4V C8 C7 SING Y N 11 T4V C9 C8 DOUB Y N 12 T4V C10 C9 SING Y N 13 T4V C11 C10 DOUB Y N 14 T4V C12 C11 SING Y N 15 T4V C13 C12 DOUB Y N 16 T4V C14 C13 SING Y N 17 T4V C5 C14 DOUB Y N 18 T4V C14 C9 SING Y N 19 T4V C15 N1 SING N N 20 T4V C16 C15 SING N N 21 T4V N C16 SING N N 22 T4V C4 H6 SING N N 23 T4V C4 H7 SING N N 24 T4V C6 H8 SING N N 25 T4V C7 H9 SING N N 26 T4V C8 H10 SING N N 27 T4V C10 H11 SING N N 28 T4V C13 H14 SING N N 29 T4V C15 H16 SING N N 30 T4V C15 H15 SING N N 31 T4V C H SING N N 32 T4V C H20 SING N N 33 T4V C H1 SING N N 34 T4V C11 H12 SING N N 35 T4V C12 H13 SING N N 36 T4V C16 H18 SING N N 37 T4V C16 H17 SING N N 38 T4V C2 H3 SING N N 39 T4V C2 H2 SING N N 40 T4V C3 H5 SING N N 41 T4V C3 H4 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 T4V SMILES ACDLabs 12.01 "N1(CCN(CC1)C(C)=O)Cc2cccc3ccccc23" T4V InChI InChI 1.03 "InChI=1S/C17H20N2O/c1-14(20)19-11-9-18(10-12-19)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3" T4V InChIKey InChI 1.03 OCMXSYZDVBVSSV-UHFFFAOYSA-N T4V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)Cc2cccc3ccccc23" T4V SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)Cc2cccc3ccccc23" T4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)Cc2cccc3c2cccc3" T4V SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)Cc2cccc3c2cccc3" # # 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 T4V "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one" T4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T4V "Create component" 2020-03-16 RCSB T4V "Initial release" 2020-03-25 RCSB ##