data_8RA # _chem_comp.id 8RA _chem_comp.name "1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 205.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8RA _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 5PON _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 8RA N1 N1 N 0 1 N N N -8.704 11.885 0.726 -2.295 0.126 -0.289 N1 8RA 1 8RA N3 N2 N 0 1 Y N N -10.493 16.078 -0.688 2.301 -1.121 0.244 N3 8RA 2 8RA C4 C1 C 0 1 N N N -8.264 13.193 -1.242 -0.216 -1.147 -0.330 C4 8RA 3 8RA C5 C2 C 0 1 N N N -10.455 13.351 -0.040 -0.172 1.230 0.179 C5 8RA 4 8RA C6 C3 C 0 1 N N N -9.832 12.705 1.176 -1.596 1.418 -0.356 C6 8RA 5 8RA C7 C4 C 0 1 Y N N -9.400 15.362 -1.004 1.823 0.027 -0.210 C7 8RA 6 8RA C8 C5 C 0 1 Y N N -8.265 15.960 -1.554 2.655 1.134 -0.349 C8 8RA 7 8RA C10 C6 C 0 1 Y N N -9.410 18.024 -1.463 4.451 -0.202 0.466 C10 8RA 8 8RA C1 C7 C 0 1 N N N -7.490 9.736 0.555 -4.259 -1.280 0.242 C1 8RA 9 8RA C2 C8 C 0 1 N N N -8.642 10.572 1.028 -3.505 0.024 0.296 C2 8RA 10 8RA C3 C9 C 0 1 N N N -7.633 12.527 -0.042 -1.642 -1.050 -0.884 C3 8RA 11 8RA N2 N3 N 0 1 N N N -9.380 14.006 -0.775 0.479 0.128 -0.551 N2 8RA 12 8RA C9 C10 C 0 1 Y N N -8.269 17.319 -1.783 3.990 1.020 -0.007 C9 8RA 13 8RA C11 C11 C 0 1 Y N N -10.508 17.403 -0.914 3.570 -1.258 0.579 C11 8RA 14 8RA O1 O1 O 0 1 N N N -9.523 10.073 1.715 -3.986 0.980 0.865 O1 8RA 15 8RA H1 H1 H 0 1 N N N -8.628 12.428 -1.944 -0.259 -1.358 0.738 H1 8RA 16 8RA H2 H2 H 0 1 N N N -7.523 13.831 -1.746 0.321 -1.947 -0.838 H2 8RA 17 8RA H3 H3 H 0 1 N N N -11.207 14.092 0.270 0.396 2.149 0.035 H3 8RA 18 8RA H4 H4 H 0 1 N N N -10.932 12.586 -0.671 -0.211 0.988 1.241 H4 8RA 19 8RA H5 H5 H 0 1 N N N -9.476 13.481 1.870 -1.556 1.761 -1.390 H5 8RA 20 8RA H6 H6 H 0 1 N N N -10.574 12.072 1.684 -2.122 2.151 0.256 H6 8RA 21 8RA H7 H7 H 0 1 N N N -7.396 15.366 -1.797 2.263 2.070 -0.720 H7 8RA 22 8RA H8 H8 H 0 1 N N N -9.442 19.088 -1.647 5.488 -0.324 0.742 H8 8RA 23 8RA H9 H9 H 0 1 N N N -7.608 8.706 0.923 -3.638 -2.040 -0.230 H9 8RA 24 8RA H10 H10 H 0 1 N N N -7.467 9.732 -0.545 -4.512 -1.595 1.255 H10 8RA 25 8RA H11 H11 H 0 1 N N N -6.549 10.157 0.940 -5.174 -1.147 -0.336 H11 8RA 26 8RA H12 H12 H 0 1 N N N -6.905 11.772 -0.373 -2.199 -1.949 -0.622 H12 8RA 27 8RA H13 H13 H 0 1 N N N -7.125 13.279 0.580 -1.607 -0.940 -1.968 H13 8RA 28 8RA H14 H14 H 0 1 N N N -7.406 17.816 -2.200 4.659 1.862 -0.105 H14 8RA 29 8RA H15 H15 H 0 1 N N N -11.385 17.982 -0.664 3.924 -2.210 0.946 H15 8RA 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 8RA C9 C8 DOUB Y N 1 8RA C9 C10 SING Y N 2 8RA C8 C7 SING Y N 3 8RA C10 C11 DOUB Y N 4 8RA C4 N2 SING N N 5 8RA C4 C3 SING N N 6 8RA C7 N2 SING N N 7 8RA C7 N3 DOUB Y N 8 8RA C11 N3 SING Y N 9 8RA N2 C5 SING N N 10 8RA C3 N1 SING N N 11 8RA C5 C6 SING N N 12 8RA C1 C2 SING N N 13 8RA N1 C2 SING N N 14 8RA N1 C6 SING N N 15 8RA C2 O1 DOUB N N 16 8RA C4 H1 SING N N 17 8RA C4 H2 SING N N 18 8RA C5 H3 SING N N 19 8RA C5 H4 SING N N 20 8RA C6 H5 SING N N 21 8RA C6 H6 SING N N 22 8RA C8 H7 SING N N 23 8RA C10 H8 SING N N 24 8RA C1 H9 SING N N 25 8RA C1 H10 SING N N 26 8RA C1 H11 SING N N 27 8RA C3 H12 SING N N 28 8RA C3 H13 SING N N 29 8RA C9 H14 SING N N 30 8RA C11 H15 SING N N 31 # 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 8RA SMILES ACDLabs 12.01 "N1(C(C)=O)CCN(CC1)c2ncccc2" 8RA InChI InChI 1.03 "InChI=1S/C11H15N3O/c1-10(15)13-6-8-14(9-7-13)11-4-2-3-5-12-11/h2-5H,6-9H2,1H3" 8RA InChIKey InChI 1.03 LJEYUIVXISYCFI-UHFFFAOYSA-N 8RA SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)c2ccccn2" 8RA SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)c2ccccn2" 8RA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)c2ccccn2" 8RA SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)c2ccccn2" # 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 8RA "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one" 8RA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-pyridin-2-ylpiperazin-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 8RA "Create component" 2017-03-03 RCSB 8RA "Initial release" 2017-03-15 RCSB #